NPASS drugs

Drug Information

Drug ID:	NPD2493
Drug Name:	Oxymorphone Hydrochloride
Molecular Formula:	C17H19NO4.ClH
Canonical SMILES:	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O)O.Cl
Standard InCHI:	"InChI=1S/C17H19NO4.ClH/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9;/h2-3,12,15,19,21H,4-8H2,1H3;1H/t12-,15+,16+,17-;/m1./s1"
Standard InCHIKey:	BCGJBQBWUGVESK-KCTCKCTRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2493

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	88143
0.1-0.2	119603
0.2-0.3	3889
0.3-0.4	78
0.4-0.5	16
0.5-0.6	0
0.6-0.7	2
0.7-0.8	1
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.803	NPC254045
Intermediate Similarity	0.803	NPC201055
Intermediate Similarity	0.803	NPC265000
Intermediate Similarity	0.803	NPC64576
Intermediate Similarity	0.803	NPC151470
Intermediate Similarity	0.803	NPC603205
Intermediate Similarity	0.803	NPC603486
Intermediate Similarity	0.803	NPC611632
Intermediate Similarity	0.7681	NPC611959
Remote Similarity	0.6957	NPC66909
Remote Similarity	0.6957	NPC612018

Drug Structure

NPD2493 OpenBabel08211702172D 25 28 0 0 1 0 0 0 0 0999 V2000 0.4462 -4.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -5.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -5.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -3.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 -3.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -2.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -2.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -5.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -3.7649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0995 -2.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -2.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -4.1890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0995 -3.7649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3651 -4.1890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8961 -4.1890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -1.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -5.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -4.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -3.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -1.5517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 -0.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 -5.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 2 0 0 0 0 12 17 1 6 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 1 0 0 0 15 22 1 0 0 0 0 16 17 1 1 0 0 0 17 21 1 6 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	301.13
ALogP	-1.4652
MLogP	2.78
XLogP	-0.003
HDA	3
HBD	2
Rotatable Bonds	3
TPSA	70
RO5 Violation	0