NPASS drugs

Drug Information

Drug ID:	NPD1696
Drug Name:	Irofulven
Molecular Formula:	C15H18O3
Canonical SMILES:	OCC1=C(C)C=C2C1=C(C)C1([C@@](C2=O)(C)O)CC1
Standard InCHI:	InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1
Standard InCHIKey:	NICJCIQSJJKZAH-AWEZNQCLSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1696

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	109
0.1-0.2	736
0.2-0.3	3366
0.3-0.4	9228
0.4-0.5	8971
0.5-0.6	5614
0.6-0.7	2618
0.7-0.8	246
0.8-0.85	0
0.85-0.9	2
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8864	NPC181393
High Similarity	0.8864	NPC217624
Intermediate Similarity	0.7816	NPC93590
Intermediate Similarity	0.7765	NPC475994
Intermediate Similarity	0.7753	NPC187529
Intermediate Similarity	0.7711	NPC215050
Intermediate Similarity	0.7701	NPC470298
Intermediate Similarity	0.7701	NPC6663
Intermediate Similarity	0.7647	NPC476007
Intermediate Similarity	0.764	NPC40687

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Drug Structure

External Identifiers

TTD	DNCL002729
DrugBank	DB05786
ChEMBL	CHEMBL118218
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	148189
ChEBI	135002
CAS Number	158440-71-2

Drug Properties

Molecular Weight	246.13
ALogP	0.4462
MLogP	2.78
XLogP	0.062
HDA	3
HBD	2
Rotatable Bonds	6
TPSA	57.53
RO5 Violation	0