NPASS drugs

Drug Information

Drug ID:	NPD7033
Drug Name:	bervastatin
Molecular Formula:	C28H31FO5
Canonical SMILES:	CCOC(=O)C[C@H](C[C@H](/C=C/C1=C(c2ccc(cc2)F)c2ccccc2OC21CCCC2)O)O
Standard InCHI:	InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1
Standard InCHIKey:	ZADJRRFMOOACHL-WQICJITCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7033

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	198
0.1-0.2	841
0.2-0.3	1935
0.3-0.4	4431
0.4-0.5	8692
0.5-0.6	3507
0.6-0.7	6138
0.7-0.8	5023
0.8-0.85	125
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8227	NPC475011
Intermediate Similarity	0.8188	NPC104236
Intermediate Similarity	0.8188	NPC164205
Intermediate Similarity	0.8163	NPC469953
Intermediate Similarity	0.8156	NPC34456
Intermediate Similarity	0.8138	NPC6407
Intermediate Similarity	0.8138	NPC150522
Intermediate Similarity	0.8138	NPC110228
Intermediate Similarity	0.8138	NPC188243
Intermediate Similarity	0.8133	NPC474735
Intermediate Similarity	0.8129	NPC2989
Intermediate Similarity	0.8125	NPC71903
Intermediate Similarity	0.812	NPC193193
Intermediate Similarity	0.8108	NPC67805
Intermediate Similarity	0.8108	NPC176229
Intermediate Similarity	0.8108	NPC54577
Intermediate Similarity	0.8108	NPC142405
Intermediate Similarity	0.8108	NPC195621
Intermediate Similarity	0.8108	NPC470647
Intermediate Similarity	0.8108	NPC312973
Intermediate Similarity	0.8108	NPC214774
Intermediate Similarity	0.8108	NPC267375
Intermediate Similarity	0.8108	NPC111786
Intermediate Similarity	0.8108	NPC475052
Intermediate Similarity	0.8108	NPC88964
Intermediate Similarity	0.8108	NPC301276
Intermediate Similarity	0.8108	NPC246948
Intermediate Similarity	0.8108	NPC20488
Intermediate Similarity	0.8108	NPC83357
Intermediate Similarity	0.8099	NPC475029
Intermediate Similarity	0.8099	NPC476018
Intermediate Similarity	0.8095	NPC214166
Intermediate Similarity	0.8095	NPC316816
Intermediate Similarity	0.8095	NPC478086
Intermediate Similarity	0.8088	NPC229113
Intermediate Similarity	0.8082	NPC103362
Intermediate Similarity	0.8079	NPC290671
Intermediate Similarity	0.8069	NPC274784
Intermediate Similarity	0.8069	NPC20709
Intermediate Similarity	0.8069	NPC140890
Intermediate Similarity	0.8069	NPC170812
Intermediate Similarity	0.8069	NPC150648
Intermediate Similarity	0.8069	NPC265871
Intermediate Similarity	0.8069	NPC310135
Intermediate Similarity	0.8069	NPC329203
Intermediate Similarity	0.8069	NPC225153
Intermediate Similarity	0.8069	NPC222342
Intermediate Similarity	0.8067	NPC19238
Intermediate Similarity	0.8067	NPC5173
Intermediate Similarity	0.8065	NPC73422
Intermediate Similarity	0.8065	NPC310399
Intermediate Similarity	0.8058	NPC238309
Intermediate Similarity	0.8056	NPC476025
Intermediate Similarity	0.8056	NPC475028
Intermediate Similarity	0.8054	NPC472627
Intermediate Similarity	0.8054	NPC110303
Intermediate Similarity	0.8054	NPC473077
Intermediate Similarity	0.8054	NPC66991
Intermediate Similarity	0.8054	NPC283234
Intermediate Similarity	0.8054	NPC296998
Intermediate Similarity	0.8054	NPC23728
Intermediate Similarity	0.8041	NPC319752
Intermediate Similarity	0.8041	NPC131579
Intermediate Similarity	0.8041	NPC131568
Intermediate Similarity	0.8041	NPC124780
Intermediate Similarity	0.8041	NPC224714
Intermediate Similarity	0.8041	NPC209040
Intermediate Similarity	0.8041	NPC87486
Intermediate Similarity	0.8039	NPC108937
Intermediate Similarity	0.8039	NPC279218
Intermediate Similarity	0.8027	NPC166934
Intermediate Similarity	0.8027	NPC10937
Intermediate Similarity	0.8027	NPC220998
Intermediate Similarity	0.8027	NPC40833
Intermediate Similarity	0.8027	NPC66515
Intermediate Similarity	0.8027	NPC296917
Intermediate Similarity	0.8027	NPC324134
Intermediate Similarity	0.8027	NPC324436
Intermediate Similarity	0.8027	NPC228504
Intermediate Similarity	0.8027	NPC161506
Intermediate Similarity	0.8027	NPC227579
Intermediate Similarity	0.8027	NPC1089
Intermediate Similarity	0.8027	NPC37496
Intermediate Similarity	0.8027	NPC182852
Intermediate Similarity	0.8027	NPC223500
Intermediate Similarity	0.8027	NPC64915
Intermediate Similarity	0.8027	NPC107572
Intermediate Similarity	0.8027	NPC265040
Intermediate Similarity	0.8027	NPC76338
Intermediate Similarity	0.8027	NPC78
Intermediate Similarity	0.8027	NPC306829
Intermediate Similarity	0.8027	NPC166482
Intermediate Similarity	0.8027	NPC11561
Intermediate Similarity	0.8027	NPC32739
Intermediate Similarity	0.8027	NPC147145
Intermediate Similarity	0.8027	NPC125855
Intermediate Similarity	0.8027	NPC167624
Intermediate Similarity	0.8027	NPC148757
Intermediate Similarity	0.8027	NPC177354
Intermediate Similarity	0.8027	NPC76372
Intermediate Similarity	0.8027	NPC328164
Intermediate Similarity	0.8027	NPC36181
Intermediate Similarity	0.8027	NPC194432
Intermediate Similarity	0.8027	NPC226636
Intermediate Similarity	0.8026	NPC285623
Intermediate Similarity	0.8014	NPC241100
Intermediate Similarity	0.8014	NPC284550
Intermediate Similarity	0.8014	NPC159275
Intermediate Similarity	0.8014	NPC184053
Intermediate Similarity	0.8014	NPC129853
Intermediate Similarity	0.8014	NPC76445
Intermediate Similarity	0.8014	NPC269421
Intermediate Similarity	0.8013	NPC61258
Intermediate Similarity	0.8	NPC327457
Intermediate Similarity	0.8	NPC132592
Intermediate Similarity	0.8	NPC6511
Intermediate Similarity	0.8	NPC168085
Intermediate Similarity	0.8	NPC209473
Intermediate Similarity	0.8	NPC321623
Intermediate Similarity	0.8	NPC161191
Intermediate Similarity	0.8	NPC160821
Intermediate Similarity	0.8	NPC329743
Intermediate Similarity	0.8	NPC86774
Intermediate Similarity	0.8	NPC189087
Intermediate Similarity	0.8	NPC124269
Intermediate Similarity	0.7987	NPC476088
Intermediate Similarity	0.7987	NPC321372
Intermediate Similarity	0.7987	NPC472629
Intermediate Similarity	0.7987	NPC109967
Intermediate Similarity	0.7987	NPC470322
Intermediate Similarity	0.7987	NPC469936
Intermediate Similarity	0.7987	NPC129053
Intermediate Similarity	0.7987	NPC57470
Intermediate Similarity	0.7987	NPC286038
Intermediate Similarity	0.7987	NPC154217
Intermediate Similarity	0.7987	NPC475797
Intermediate Similarity	0.7987	NPC127059
Intermediate Similarity	0.7987	NPC285630
Intermediate Similarity	0.7987	NPC78554
Intermediate Similarity	0.7987	NPC474161
Intermediate Similarity	0.7987	NPC474738
Intermediate Similarity	0.7987	NPC474609
Intermediate Similarity	0.7986	NPC13408
Intermediate Similarity	0.7986	NPC473887
Intermediate Similarity	0.7986	NPC2596
Intermediate Similarity	0.7986	NPC124784
Intermediate Similarity	0.7986	NPC234133
Intermediate Similarity	0.7986	NPC471068
Intermediate Similarity	0.7986	NPC29353
Intermediate Similarity	0.7986	NPC127447
Intermediate Similarity	0.7986	NPC47815
Intermediate Similarity	0.7986	NPC194281
Intermediate Similarity	0.7986	NPC471069
Intermediate Similarity	0.7986	NPC231772
Intermediate Similarity	0.7985	NPC474874
Intermediate Similarity	0.7985	NPC31314
Intermediate Similarity	0.7973	NPC257097
Intermediate Similarity	0.7973	NPC143896
Intermediate Similarity	0.7973	NPC94794
Intermediate Similarity	0.7973	NPC470216
Intermediate Similarity	0.7973	NPC112791
Intermediate Similarity	0.7973	NPC85162
Intermediate Similarity	0.7973	NPC149026
Intermediate Similarity	0.7973	NPC221432
Intermediate Similarity	0.7973	NPC150408
Intermediate Similarity	0.7973	NPC68104
Intermediate Similarity	0.7973	NPC77794
Intermediate Similarity	0.7973	NPC223812
Intermediate Similarity	0.7973	NPC91560
Intermediate Similarity	0.7973	NPC185276
Intermediate Similarity	0.7973	NPC196459
Intermediate Similarity	0.7973	NPC75049
Intermediate Similarity	0.7973	NPC310130
Intermediate Similarity	0.7973	NPC175504
Intermediate Similarity	0.7973	NPC188632
Intermediate Similarity	0.7973	NPC87609
Intermediate Similarity	0.7973	NPC470296
Intermediate Similarity	0.7973	NPC278249
Intermediate Similarity	0.7973	NPC81697
Intermediate Similarity	0.7973	NPC39329
Intermediate Similarity	0.7973	NPC169591
Intermediate Similarity	0.7973	NPC125894
Intermediate Similarity	0.7973	NPC471621
Intermediate Similarity	0.7973	NPC164980
Intermediate Similarity	0.7973	NPC107177
Intermediate Similarity	0.7961	NPC295650
Intermediate Similarity	0.7961	NPC471675
Intermediate Similarity	0.7959	NPC156590
Intermediate Similarity	0.7959	NPC213322
Intermediate Similarity	0.7959	NPC248372
Intermediate Similarity	0.7959	NPC118840
Intermediate Similarity	0.7959	NPC166689
Intermediate Similarity	0.7959	NPC156190
Intermediate Similarity	0.7959	NPC110038
Intermediate Similarity	0.7959	NPC64908
Intermediate Similarity	0.7959	NPC147688
Intermediate Similarity	0.7959	NPC17170
Intermediate Similarity	0.7959	NPC4743
Intermediate Similarity	0.7959	NPC279650
Intermediate Similarity	0.7959	NPC96408

Drug Structure

NPD7033 OpenBabel08211711352D 36 39 0 0 1 0 0 0 0 0999 V2000 -0.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 33 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 23 2 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 14 24 1 0 0 0 0 15 28 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 21 13 1 6 0 0 0 21 30 1 0 0 0 0 22 17 1 1 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 34 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003273
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	466.22
ALogP	-0.4927
MLogP	3.88
XLogP	5.443
HDA	4
HBD	2
Rotatable Bonds	13
TPSA	75.99
RO5 Violation	1