NPASS drugs

Drug Information

Drug ID:	NPD9465
Drug Name:	Colestipol
Molecular Formula:	C8H23N5.C3H5ClO
Canonical SMILES:	ClCC1CO1.NCCNCCNCCNCCN
Standard InCHI:	InChI=1S/C8H23N5.C3H5ClO/c9-1-3-11-5-7-13-8-6-12-4-2-10;4-1-3-2-5-3/h11-13H,1-10H2;3H,1-2H2
Standard InCHIKey:	GMRWGQCZJGVHKL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD9465

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	21227
0.1-0.2	8409
0.2-0.3	918
0.3-0.4	274
0.4-0.5	29
0.5-0.6	18
0.6-0.7	8
0.7-0.8	6
0.8-0.85	1
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	0.8	NPC95589
Intermediate Similarity	0.7931	NPC152949
Intermediate Similarity	0.7586	NPC27675
Intermediate Similarity	0.7407	NPC119368
Intermediate Similarity	0.7333	NPC193536
Intermediate Similarity	0.7333	NPC270175
Intermediate Similarity	0.7188	NPC320889
Remote Similarity	0.6857	NPC74599
Remote Similarity	0.6316	NPC240230
Remote Similarity	0.625	NPC232311
Remote Similarity	0.6071	NPC309330
Remote Similarity	0.6071	NPC28081
Remote Similarity	0.6071	NPC258096
Remote Similarity	0.6053	NPC326791
Remote Similarity	0.6	NPC319114
Remote Similarity	0.5882	NPC21157
Remote Similarity	0.5806	NPC263968
Remote Similarity	0.575	NPC321202
Remote Similarity	0.5714	NPC309715
Remote Similarity	0.5676	NPC163099
Remote Similarity	0.5667	NPC306277
Remote Similarity	0.5667	NPC318947
Remote Similarity	0.5641	NPC473035
Remote Similarity	0.5641	NPC270319

Drug Structure

NPD9465 OpenBabel08211713352D 25 24 0 0 1 0 0 0 0 0999 V2000 2.2321 -5.0000 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 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 -6.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB00375
ChEMBL	CHEMBL1909303
IUPHAR/BPS
PharmaGKB	PA449096
KEGG Drug
PubChem CID
ChEBI
CAS Number	26658-42-4

Drug Properties

Molecular Weight	189.20
ALogP	-2.6682
MLogP	1.79
XLogP	-2.5
HDA	5
HBD	5
Rotatable Bonds	12
TPSA	88.13
RO5 Violation	0