NPASS drugs

Drug Information

Drug ID:	NPD8834
Drug Name:	titanocene dichloride
Molecular Formula:	C5H5
Canonical SMILES:	[CH]1C=CC=C1
Standard InCHI:	InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H
Standard InCHIKey:	HPYIUKIBUJFXII-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8834

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	2155
0.1-0.2	22908
0.2-0.3	4833
0.3-0.4	803
0.4-0.5	142
0.5-0.6	33
0.6-0.7	13
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7143	NPC262789
Intermediate Similarity	0.7143	NPC288991
Intermediate Similarity	0.7143	NPC64176
Remote Similarity	0.6667	NPC60288
Remote Similarity	0.6333	NPC138113
Remote Similarity	0.625	NPC33192
Remote Similarity	0.6207	NPC225191
Remote Similarity	0.6207	NPC179860
Remote Similarity	0.6207	NPC19070
Remote Similarity	0.6207	NPC51067
Remote Similarity	0.6154	NPC96619
Remote Similarity	0.6061	NPC305759
Remote Similarity	0.6061	NPC99088
Remote Similarity	0.6061	NPC173592
Remote Similarity	0.6	NPC225855
Remote Similarity	0.6	NPC138325
Remote Similarity	0.5806	NPC34671
Remote Similarity	0.5769	NPC178306
Remote Similarity	0.5714	NPC282119

Drug Structure

External Identifiers

TTD	DIB006854
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	66.05
ALogP	0.998
MLogP	2.01
XLogP	2.074
HDA	0
HBD	0
Rotatable Bonds	0
TPSA	0
RO5 Violation	0