NPASS drugs

Drug Information

Drug ID:	NPD5710
Drug Name:	Mycophenolate Mofetil Hydrochloride
Molecular Formula:	C23H31NO7.ClH
Canonical SMILES:	COc1c(C/C=C(/CCC(=O)OCCN2CCOCC2)C)c(O)c2c(c1C)COC2=O.Cl
Standard InCHI:	InChI=1S/C23H31NO7.ClH/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3;/h4,26H,5-14H2,1-3H3;1H/b15-4+;
Standard InCHIKey:	OWLCGJBUTJXNOF-HDNKIUSMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5710

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	170
0.1-0.2	862
0.2-0.3	2245
0.3-0.4	5292
0.4-0.5	8048
0.5-0.6	4131
0.6-0.7	6022
0.7-0.8	3953
0.8-0.85	160
0.85-0.9	6
0.9-0.95	1
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
High Similarity	0.902	NPC75694
High Similarity	0.8903	NPC137296
High Similarity	0.8903	NPC8817
High Similarity	0.8839	NPC470357
High Similarity	0.8616	NPC119929
High Similarity	0.8537	NPC470358
High Similarity	0.8509	NPC271681
Intermediate Similarity	0.8491	NPC470359
Intermediate Similarity	0.8471	NPC309692
Intermediate Similarity	0.8457	NPC477669
Intermediate Similarity	0.8408	NPC159721
Intermediate Similarity	0.8397	NPC90411
Intermediate Similarity	0.8395	NPC273483
Intermediate Similarity	0.8365	NPC163846
Intermediate Similarity	0.8365	NPC225173
Intermediate Similarity	0.8354	NPC477674
Intermediate Similarity	0.8354	NPC42540
Intermediate Similarity	0.8354	NPC151607
Intermediate Similarity	0.8344	NPC472799
Intermediate Similarity	0.8333	NPC477672
Intermediate Similarity	0.8333	NPC165172
Intermediate Similarity	0.8333	NPC477673
Intermediate Similarity	0.8323	NPC291049
Intermediate Similarity	0.8323	NPC233267
Intermediate Similarity	0.8313	NPC125801
Intermediate Similarity	0.8312	NPC472599
Intermediate Similarity	0.8291	NPC471731
Intermediate Similarity	0.8291	NPC51106
Intermediate Similarity	0.8291	NPC469542
Intermediate Similarity	0.8291	NPC472006
Intermediate Similarity	0.8282	NPC175978
Intermediate Similarity	0.8282	NPC217447
Intermediate Similarity	0.828	NPC67650
Intermediate Similarity	0.828	NPC1704
Intermediate Similarity	0.8272	NPC150928
Intermediate Similarity	0.8272	NPC179178
Intermediate Similarity	0.8269	NPC275356
Intermediate Similarity	0.8263	NPC117985
Intermediate Similarity	0.8261	NPC172329
Intermediate Similarity	0.8261	NPC105415
Intermediate Similarity	0.8261	NPC37139
Intermediate Similarity	0.8261	NPC2569
Intermediate Similarity	0.825	NPC260946
Intermediate Similarity	0.825	NPC107625
Intermediate Similarity	0.8242	NPC146211
Intermediate Similarity	0.8242	NPC150227
Intermediate Similarity	0.8235	NPC129578
Intermediate Similarity	0.8228	NPC469579
Intermediate Similarity	0.8228	NPC471733
Intermediate Similarity	0.8221	NPC200773
Intermediate Similarity	0.8221	NPC133856
Intermediate Similarity	0.8221	NPC215921
Intermediate Similarity	0.8221	NPC70016
Intermediate Similarity	0.8221	NPC240768
Intermediate Similarity	0.8217	NPC472600
Intermediate Similarity	0.8217	NPC472601
Intermediate Similarity	0.8204	NPC143050
Intermediate Similarity	0.8199	NPC53362
Intermediate Similarity	0.8199	NPC166583
Intermediate Similarity	0.8194	NPC156967
Intermediate Similarity	0.8193	NPC263483
Intermediate Similarity	0.8193	NPC84935
Intermediate Similarity	0.8193	NPC77679
Intermediate Similarity	0.8193	NPC190020
Intermediate Similarity	0.8187	NPC473692
Intermediate Similarity	0.8182	NPC199926
Intermediate Similarity	0.8182	NPC149618
Intermediate Similarity	0.8182	NPC89625
Intermediate Similarity	0.8182	NPC477671
Intermediate Similarity	0.8182	NPC477687
Intermediate Similarity	0.8176	NPC472344
Intermediate Similarity	0.8167	NPC204580
Intermediate Similarity	0.8165	NPC472605
Intermediate Similarity	0.8165	NPC472603
Intermediate Similarity	0.8165	NPC472604
Intermediate Similarity	0.816	NPC158866
Intermediate Similarity	0.816	NPC202595
Intermediate Similarity	0.8141	NPC245058
Intermediate Similarity	0.8141	NPC135837
Intermediate Similarity	0.814	NPC477572
Intermediate Similarity	0.814	NPC477571
Intermediate Similarity	0.814	NPC477573
Intermediate Similarity	0.8136	NPC469437
Intermediate Similarity	0.8133	NPC180924
Intermediate Similarity	0.8133	NPC477675
Intermediate Similarity	0.8125	NPC470932
Intermediate Similarity	0.8122	NPC83019
Intermediate Similarity	0.8113	NPC474385
Intermediate Similarity	0.8113	NPC250755
Intermediate Similarity	0.811	NPC232645
Intermediate Similarity	0.811	NPC72958
Intermediate Similarity	0.8098	NPC270160
Intermediate Similarity	0.8098	NPC237440
Intermediate Similarity	0.8098	NPC198927
Intermediate Similarity	0.8095	NPC313368
Intermediate Similarity	0.8095	NPC470810
Intermediate Similarity	0.8089	NPC472602
Intermediate Similarity	0.8086	NPC471734
Intermediate Similarity	0.8084	NPC164110
Intermediate Similarity	0.8084	NPC212967
Intermediate Similarity	0.8084	NPC96342
Intermediate Similarity	0.8084	NPC246647
Intermediate Similarity	0.8077	NPC158481
Intermediate Similarity	0.8075	NPC134621
Intermediate Similarity	0.8072	NPC82592
Intermediate Similarity	0.8072	NPC79998
Intermediate Similarity	0.8072	NPC16082
Intermediate Similarity	0.8072	NPC16286
Intermediate Similarity	0.8065	NPC475645
Intermediate Similarity	0.8063	NPC294432
Intermediate Similarity	0.8063	NPC470556
Intermediate Similarity	0.8063	NPC84266
Intermediate Similarity	0.8063	NPC472610
Intermediate Similarity	0.8063	NPC112829
Intermediate Similarity	0.8061	NPC154683
Intermediate Similarity	0.8061	NPC87708
Intermediate Similarity	0.8061	NPC40356
Intermediate Similarity	0.805	NPC53649
Intermediate Similarity	0.805	NPC37530
Intermediate Similarity	0.805	NPC475730
Intermediate Similarity	0.8049	NPC477676
Intermediate Similarity	0.8049	NPC147735
Intermediate Similarity	0.8049	NPC470568
Intermediate Similarity	0.8049	NPC469619
Intermediate Similarity	0.8049	NPC469670
Intermediate Similarity	0.8039	NPC296158
Intermediate Similarity	0.8038	NPC88269
Intermediate Similarity	0.8036	NPC470339
Intermediate Similarity	0.8035	NPC17219
Intermediate Similarity	0.8025	NPC473023
Intermediate Similarity	0.8025	NPC70380
Intermediate Similarity	0.8025	NPC194579
Intermediate Similarity	0.8025	NPC237208
Intermediate Similarity	0.8025	NPC472033
Intermediate Similarity	0.8025	NPC471735
Intermediate Similarity	0.8024	NPC197751
Intermediate Similarity	0.8024	NPC472050
Intermediate Similarity	0.8024	NPC4547
Intermediate Similarity	0.8013	NPC182496
Intermediate Similarity	0.8013	NPC180905
Intermediate Similarity	0.8012	NPC95123
Intermediate Similarity	0.8012	NPC96216
Intermediate Similarity	0.8012	NPC86373
Intermediate Similarity	0.8012	NPC184738
Intermediate Similarity	0.8012	NPC277426
Intermediate Similarity	0.8012	NPC184702
Intermediate Similarity	0.8012	NPC210425
Intermediate Similarity	0.8012	NPC474939
Intermediate Similarity	0.8012	NPC470909
Intermediate Similarity	0.8012	NPC470553
Intermediate Similarity	0.8012	NPC471695
Intermediate Similarity	0.8012	NPC471305
Intermediate Similarity	0.8012	NPC33653
Intermediate Similarity	0.8012	NPC135522
Intermediate Similarity	0.8012	NPC281477
Intermediate Similarity	0.8012	NPC280404
Intermediate Similarity	0.8012	NPC192189
Intermediate Similarity	0.8012	NPC66404
Intermediate Similarity	0.8012	NPC307895
Intermediate Similarity	0.8	NPC94076
Intermediate Similarity	0.8	NPC182255
Intermediate Similarity	0.8	NPC470569
Intermediate Similarity	0.8	NPC322112
Intermediate Similarity	0.8	NPC297985
Intermediate Similarity	0.8	NPC478148
Intermediate Similarity	0.8	NPC149526
Intermediate Similarity	0.8	NPC474417
Intermediate Similarity	0.7988	NPC65589
Intermediate Similarity	0.7988	NPC288036
Intermediate Similarity	0.7988	NPC4423
Intermediate Similarity	0.7988	NPC77325
Intermediate Similarity	0.7988	NPC158338
Intermediate Similarity	0.7988	NPC100985
Intermediate Similarity	0.7988	NPC472055
Intermediate Similarity	0.7988	NPC47623
Intermediate Similarity	0.7988	NPC97029
Intermediate Similarity	0.7988	NPC97028
Intermediate Similarity	0.7987	NPC99441
Intermediate Similarity	0.7987	NPC187690
Intermediate Similarity	0.7976	NPC158542
Intermediate Similarity	0.7975	NPC56433
Intermediate Similarity	0.7975	NPC34802
Intermediate Similarity	0.7975	NPC245584
Intermediate Similarity	0.7975	NPC191835
Intermediate Similarity	0.7975	NPC312929
Intermediate Similarity	0.7975	NPC289042
Intermediate Similarity	0.7975	NPC190648
Intermediate Similarity	0.7975	NPC472036
Intermediate Similarity	0.7975	NPC126767
Intermediate Similarity	0.7975	NPC212693
Intermediate Similarity	0.7975	NPC94248
Intermediate Similarity	0.7975	NPC118027
Intermediate Similarity	0.7965	NPC477835
Intermediate Similarity	0.7965	NPC125465
Intermediate Similarity	0.7964	NPC148938
Intermediate Similarity	0.7963	NPC312789
Intermediate Similarity	0.7963	NPC29577
Intermediate Similarity	0.7963	NPC118059
Intermediate Similarity	0.7963	NPC288910
Intermediate Similarity	0.7963	NPC133060

Drug Structure

NPD5710 OpenBabel08211708292D 33 34 0 0 0 0 0 0 0 0999 V2000 6.5622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8434 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8434 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1524 -4.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4311 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 3.8454 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 28 1 0 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 29 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 19 25 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 31 1 0 0 0 0 26 33 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	433.21
ALogP	1.2206
MLogP	3.11
XLogP	1.495
HDA	6
HBD	1
Rotatable Bonds	14
TPSA	94.53
RO5 Violation	0