NPASS drugs

Drug Information

Drug ID:	NPD4577
Drug Name:	Nalmefene Hydrochloride
Molecular Formula:	C21H25NO3.ClH
Canonical SMILES:	C=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O.Cl
Standard InCHI:	InChI=1S/C21H25NO3.ClH/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;/h4-5,13,16,19,23-24H,1-3,6-11H2;1H/t16-,19+,20+,21-;/m1./s1
Standard InCHIKey:	GYWMRGWFQPSQLK-OPHZJPRHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4577

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	273
0.1-0.2	1155
0.2-0.3	2961
0.3-0.4	7975
0.4-0.5	5209
0.5-0.6	7219
0.6-0.7	5191
0.7-0.8	828
0.8-0.85	68
0.85-0.9	8
0.9-0.95	3
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.929	NPC305847
High Similarity	0.9235	NPC302449
High Similarity	0.9036	NPC124657
High Similarity	0.884	NPC151470
High Similarity	0.884	NPC201055
High Similarity	0.884	NPC64576
High Similarity	0.884	NPC254045
High Similarity	0.8721	NPC329969
High Similarity	0.8619	NPC66909
High Similarity	0.8614	NPC323443

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Drug Structure

NPD4577 OpenBabel08211705262D 28 32 0 0 1 0 0 0 0 0999 V2000 6.3421 -5.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -5.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -5.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 -5.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -5.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -3.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 -3.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 -3.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 -5.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -5.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 -5.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 -3.9087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7989 -3.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -4.3410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7989 -3.9087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0502 -4.3410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5528 -4.3410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 -1.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 -4.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 -3.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 -1.8956 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2732 -0.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 -5.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 21 1 6 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 1 0 0 0 19 25 1 0 0 0 0 20 21 1 1 0 0 0 21 24 1 6 0 0 0 23 27 1 0 0 0 0 24 28 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	339.18
ALogP	-0.4408
MLogP	3.33
XLogP	1.554
HDA	2
HBD	2
Rotatable Bonds	4
TPSA	52.93
RO5 Violation	0