NPASS drugs

Drug Information

Drug ID:	NPD7631
Drug Name:	Phytonadione
Molecular Formula:	C31H46O2
Canonical SMILES:	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C
Standard InCHI:	InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
Standard InCHIKey:	MBWXNTAXLNYFJB-NKFFZRIASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7631

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	161
0.1-0.2	1163
0.2-0.3	2113
0.3-0.4	7786
0.4-0.5	12148
0.5-0.6	6206
0.6-0.7	1048
0.7-0.8	182
0.8-0.85	47
0.85-0.9	17
0.9-0.95	12
0.95-1	7

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
High Similarity	1.0	NPC1682
High Similarity	1.0	NPC188844
High Similarity	0.9884	NPC284475
High Similarity	0.9659	NPC238219
High Similarity	0.9545	NPC155232
High Similarity	0.9545	NPC153885
High Similarity	0.9535	NPC157778
High Similarity	0.9432	NPC133461
High Similarity	0.9419	NPC43945
High Similarity	0.9333	NPC260233
High Similarity	0.9326	NPC59677
High Similarity	0.9318	NPC173413
High Similarity	0.9239	NPC49994
High Similarity	0.9239	NPC134882
High Similarity	0.9239	NPC75724
High Similarity	0.913	NPC265220
High Similarity	0.913	NPC239185
High Similarity	0.9043	NPC109514
High Similarity	0.9043	NPC476993
High Similarity	0.8953	NPC215008
High Similarity	0.8901	NPC323420
High Similarity	0.8889	NPC19256
High Similarity	0.8864	NPC160339
High Similarity	0.8864	NPC307
High Similarity	0.8817	NPC185208
High Similarity	0.8817	NPC219573
High Similarity	0.8804	NPC289883
High Similarity	0.8764	NPC69057
High Similarity	0.8763	NPC329282
High Similarity	0.8681	NPC277277
High Similarity	0.8667	NPC267262
High Similarity	0.866	NPC247976
High Similarity	0.8605	NPC190567
High Similarity	0.8571	NPC418308
High Similarity	0.8511	NPC472880
High Similarity	0.8506	NPC145053
Intermediate Similarity	0.8488	NPC300205
Intermediate Similarity	0.8469	NPC472691
Intermediate Similarity	0.8469	NPC475939
Intermediate Similarity	0.8469	NPC474866
Intermediate Similarity	0.8469	NPC471829
Intermediate Similarity	0.8416	NPC470252
Intermediate Similarity	0.84	NPC100767
Intermediate Similarity	0.8391	NPC17408
Intermediate Similarity	0.8391	NPC285716
Intermediate Similarity	0.8391	NPC164086
Intermediate Similarity	0.8372	NPC285470
Intermediate Similarity	0.8372	NPC2785
Intermediate Similarity	0.8372	NPC36342
Intermediate Similarity	0.8315	NPC273758
Intermediate Similarity	0.8295	NPC273033
Intermediate Similarity	0.8295	NPC12936
Intermediate Similarity	0.8283	NPC274443
Intermediate Similarity	0.8261	NPC153308
Intermediate Similarity	0.8256	NPC245966
Intermediate Similarity	0.8218	NPC472699
Intermediate Similarity	0.8218	NPC472700
Intermediate Similarity	0.8182	NPC244427
Intermediate Similarity	0.8182	NPC222390
Intermediate Similarity	0.8182	NPC71664
Intermediate Similarity	0.8173	NPC292834
Intermediate Similarity	0.8172	NPC113307
Intermediate Similarity	0.8172	NPC298115
Intermediate Similarity	0.8161	NPC103488
Intermediate Similarity	0.8137	NPC472683
Intermediate Similarity	0.8137	NPC472696
Intermediate Similarity	0.8137	NPC472695
Intermediate Similarity	0.8137	NPC472701
Intermediate Similarity	0.8132	NPC252067
Intermediate Similarity	0.8119	NPC474910
Intermediate Similarity	0.8119	NPC172483
Intermediate Similarity	0.8111	NPC39600
Intermediate Similarity	0.8095	NPC470253
Intermediate Similarity	0.8085	NPC303967
Intermediate Similarity	0.8085	NPC110420
Intermediate Similarity	0.8085	NPC67585
Intermediate Similarity	0.8081	NPC472879
Intermediate Similarity	0.8068	NPC139901
Intermediate Similarity	0.8068	NPC151405
Intermediate Similarity	0.8043	NPC164526
Intermediate Similarity	0.8019	NPC326664
Intermediate Similarity	0.8	NPC103346
Intermediate Similarity	0.8	NPC218855
Intermediate Similarity	0.7979	NPC325709
Intermediate Similarity	0.7959	NPC240042
Intermediate Similarity	0.7944	NPC217111
Intermediate Similarity	0.7925	NPC143768
Intermediate Similarity	0.7925	NPC471481
Intermediate Similarity	0.7912	NPC197581
Intermediate Similarity	0.7905	NPC474057
Intermediate Similarity	0.7905	NPC265513
Intermediate Similarity	0.79	NPC112552
Intermediate Similarity	0.7889	NPC73978
Intermediate Similarity	0.7885	NPC192577
Intermediate Similarity	0.7865	NPC272260
Intermediate Similarity	0.785	NPC130591
Intermediate Similarity	0.785	NPC234637
Intermediate Similarity	0.7841	NPC9796
Intermediate Similarity	0.783	NPC280789
Intermediate Similarity	0.7791	NPC285679
Intermediate Similarity	0.7778	NPC156021
Intermediate Similarity	0.7778	NPC477703
Intermediate Similarity	0.7778	NPC95868
Intermediate Similarity	0.7757	NPC93287
Intermediate Similarity	0.7745	NPC329556
Intermediate Similarity	0.7736	NPC137315
Intermediate Similarity	0.7732	NPC475057
Intermediate Similarity	0.7708	NPC58872
Intermediate Similarity	0.7706	NPC260886
Intermediate Similarity	0.77	NPC145052
Intermediate Similarity	0.7692	NPC100039
Intermediate Similarity	0.7685	NPC471721
Intermediate Similarity	0.7674	NPC74458
Intermediate Similarity	0.7658	NPC318173
Intermediate Similarity	0.764	NPC179726
Intermediate Similarity	0.7636	NPC469843
Intermediate Similarity	0.7629	NPC475059
Intermediate Similarity	0.7629	NPC125226
Intermediate Similarity	0.7629	NPC475023
Intermediate Similarity	0.7619	NPC203732
Intermediate Similarity	0.7615	NPC474095
Intermediate Similarity	0.7615	NPC215419
Intermediate Similarity	0.7596	NPC134120
Intermediate Similarity	0.7589	NPC202015
Intermediate Similarity	0.7582	NPC157055
Intermediate Similarity	0.757	NPC291799
Intermediate Similarity	0.7568	NPC80605
Intermediate Similarity	0.7568	NPC323440
Intermediate Similarity	0.7568	NPC61651
Intermediate Similarity	0.7568	NPC222968
Intermediate Similarity	0.7568	NPC268930
Intermediate Similarity	0.7558	NPC95289
Intermediate Similarity	0.7556	NPC76455
Intermediate Similarity	0.7556	NPC137847
Intermediate Similarity	0.7553	NPC123476
Intermediate Similarity	0.7527	NPC324624
Intermediate Similarity	0.7526	NPC26224
Intermediate Similarity	0.7524	NPC37914
Intermediate Similarity	0.7524	NPC185763
Intermediate Similarity	0.7524	NPC83409
Intermediate Similarity	0.7523	NPC67377
Intermediate Similarity	0.7523	NPC241851
Intermediate Similarity	0.75	NPC477693
Intermediate Similarity	0.75	NPC186128
Intermediate Similarity	0.75	NPC477704
Intermediate Similarity	0.7455	NPC93181
Intermediate Similarity	0.7455	NPC228936
Intermediate Similarity	0.7455	NPC470764
Intermediate Similarity	0.7453	NPC470391
Intermediate Similarity	0.7444	NPC329318
Intermediate Similarity	0.7444	NPC298023
Intermediate Similarity	0.7442	NPC98880
Intermediate Similarity	0.7434	NPC204784
Intermediate Similarity	0.7426	NPC251579
Intermediate Similarity	0.7426	NPC226041
Intermediate Similarity	0.7426	NPC133135
Intermediate Similarity	0.7419	NPC230068
Intermediate Similarity	0.7414	NPC328107
Intermediate Similarity	0.7414	NPC318067
Intermediate Similarity	0.7379	NPC225079
Intermediate Similarity	0.7379	NPC264728
Intermediate Similarity	0.7368	NPC476225
Intermediate Similarity	0.7368	NPC232958
Intermediate Similarity	0.7358	NPC85560
Intermediate Similarity	0.7358	NPC244933
Intermediate Similarity	0.7353	NPC317280
Intermediate Similarity	0.7353	NPC120393
Intermediate Similarity	0.7353	NPC329387
Intermediate Similarity	0.7345	NPC472697
Intermediate Similarity	0.7345	NPC472698
Intermediate Similarity	0.734	NPC149263
Intermediate Similarity	0.7339	NPC270699
Intermediate Similarity	0.7339	NPC82899
Intermediate Similarity	0.7339	NPC212415
Intermediate Similarity	0.7339	NPC66208
Intermediate Similarity	0.7333	NPC78500
Intermediate Similarity	0.7327	NPC12695
Intermediate Similarity	0.7326	NPC311343
Intermediate Similarity	0.732	NPC473345
Intermediate Similarity	0.7297	NPC186933
Intermediate Similarity	0.729	NPC112903
Intermediate Similarity	0.729	NPC470007
Intermediate Similarity	0.7282	NPC221825
Intermediate Similarity	0.7282	NPC476042
Intermediate Similarity	0.7282	NPC54647
Intermediate Similarity	0.7273	NPC13784
Intermediate Similarity	0.7273	NPC476484
Intermediate Similarity	0.7264	NPC167336
Intermediate Similarity	0.7264	NPC471186
Intermediate Similarity	0.7263	NPC267704
Intermediate Similarity	0.7255	NPC103048
Intermediate Similarity	0.7255	NPC469892
Intermediate Similarity	0.7255	NPC469890
Intermediate Similarity	0.7255	NPC469891
Intermediate Similarity	0.7248	NPC1082
Intermediate Similarity	0.7248	NPC210089
Intermediate Similarity	0.7248	NPC305912
Intermediate Similarity	0.7245	NPC231591
Intermediate Similarity	0.7232	NPC62138
Intermediate Similarity	0.7232	NPC135730

Drug Structure

NPD7631 OpenBabel08211712022D 33 34 0 0 1 0 0 0 0 0999 V2000 -9.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 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 -1.7321 2.0000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 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 -10.3923 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 1.7321 0.0000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 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 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 27 1 0 0 0 0 23 3 1 6 0 0 0 24 4 1 6 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001500
DrugBank	DB01022
ChEMBL	CHEMBL1550
IUPHAR/BPS
PharmaGKB	PA450961
KEGG Drug	D00148
PubChem CID
ChEBI	18067
CAS Number	84-80-0

Drug Properties

Molecular Weight	450.35
ALogP	2.7425
MLogP	4.65
XLogP	12.011
HDA	2
HBD	0
Rotatable Bonds	20
TPSA	34.14
RO5 Violation	2