NPASS drugs

Drug Information

Drug ID:	NPD6635
Drug Name:	Abiraterone Acetate
Molecular Formula:	C26H33NO2
Canonical SMILES:	CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2cccnc2)C)C1)C
Standard InCHI:	"InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1"
Standard InCHIKey:	UVIQSJCZCSLXRZ-UBUQANBQSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6635

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	50076
0.1-0.2	150906
0.2-0.3	10191
0.3-0.4	453
0.4-0.5	105
0.5-0.6	6
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.5286	NPC519852
Remote Similarity	0.5211	NPC609635
Remote Similarity	0.5139	NPC311816
Remote Similarity	0.5139	NPC18208
Remote Similarity	0.5068	NPC45603
Remote Similarity	0.5068	NPC241150

Drug Structure

NPD6635 OpenBabel08211710072D 29 33 0 0 1 0 0 0 0 0999 V2000 -3.0588 -3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 0.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 1.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 2.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 3.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1682 1.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -0.9757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8458 1.4650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3827 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 1.9533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8458 0.4883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 1.4653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7713 2.1532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 -2.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -1.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 2 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 20 29 1 6 0 0 0 21 7 1 1 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 6 0 0 0 24 25 1 6 0 0 0 25 2 1 6 0 0 0 26 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	9288
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	391.25
ALogP	0.8621
MLogP	3.99
XLogP	6.532
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	39.19
RO5 Violation	1