NPASS drugs

Drug Information

Drug ID:	NPD3671
Drug Name:	HE-2000; 16-Bromoepiandrosterone
Molecular Formula:	C19H29BrO2
Canonical SMILES:	O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)Br)C)C
Standard InCHI:	"InChI=1S/C19H29BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1"
Standard InCHIKey:	CWVMWSZEMZOUPC-JUAXIXHSSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3671

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	84159
0.1-0.2	116821
0.2-0.3	9922
0.3-0.4	602
0.4-0.5	168
0.5-0.6	35
0.6-0.7	19
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	0.6471	NPC327728
Remote Similarity	0.6471	NPC6120
Remote Similarity	0.6471	NPC131892
Remote Similarity	0.6471	NPC319293
Remote Similarity	0.6471	NPC213178
Remote Similarity	0.6471	NPC297837
Remote Similarity	0.6471	NPC85746
Remote Similarity	0.6471	NPC514524
Remote Similarity	0.6471	NPC604153
Remote Similarity	0.6471	NPC607944
Remote Similarity	0.6471	NPC609680
Remote Similarity	0.6078	NPC320549
Remote Similarity	0.6078	NPC156277
Remote Similarity	0.6078	NPC326136
Remote Similarity	0.6078	NPC58057
Remote Similarity	0.6078	NPC151018
Remote Similarity	0.6078	NPC608270
Remote Similarity	0.6078	NPC609574
Remote Similarity	0.6078	NPC611848
Remote Similarity	0.5962	NPC498665
Remote Similarity	0.5741	NPC254340
Remote Similarity	0.5741	NPC602630
Remote Similarity	0.5686	NPC493040
Remote Similarity	0.549	NPC114891
Remote Similarity	0.549	NPC118632
Remote Similarity	0.5439	NPC567663
Remote Similarity	0.5385	NPC281540
Remote Similarity	0.5385	NPC159654
Remote Similarity	0.5385	NPC167995
Remote Similarity	0.5385	NPC326080
Remote Similarity	0.5385	NPC118937
Remote Similarity	0.5385	NPC92062
Remote Similarity	0.5345	NPC185120
Remote Similarity	0.5283	NPC316785
Remote Similarity	0.5283	NPC124893
Remote Similarity	0.5283	NPC510833
Remote Similarity	0.5283	NPC533457
Remote Similarity	0.5283	NPC558617
Remote Similarity	0.5283	NPC568870
Remote Similarity	0.5283	NPC568942
Remote Similarity	0.5283	NPC597615
Remote Similarity	0.5185	NPC225804
Remote Similarity	0.5185	NPC223277
Remote Similarity	0.5185	NPC513859
Remote Similarity	0.5185	NPC551050
Remote Similarity	0.5091	NPC71460
Remote Similarity	0.5091	NPC218585
Remote Similarity	0.5091	NPC185767
Remote Similarity	0.5091	NPC258026
Remote Similarity	0.5091	NPC226981
Remote Similarity	0.5091	NPC504805
Remote Similarity	0.5091	NPC578468
Remote Similarity	0.5088	NPC174066
Remote Similarity	0.5085	NPC192456

Drug Structure

NPD3671 OpenBabel08211703112D 23 26 0 0 1 0 0 0 0 0999 V2000 2.5147 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -2.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -2.4182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1905 -2.4178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8386 -1.4509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6767 -0.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6752 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8383 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -1.4504 0.0000 C 0 0 2 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 -2.5415 0.4990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 -2.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 1.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 -2.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 6 0 0 0 12 21 1 6 0 0 0 13 4 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 6 0 0 0 15 19 1 6 0 0 0 16 17 1 0 0 0 0 16 20 1 1 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000488
DrugBank	DB05107
ChEMBL	CHEMBL445472
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number	28507-02-0

Drug Properties

Molecular Weight	368.14
ALogP	0.9356
MLogP	3.22
XLogP	4.915
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	37.3
RO5 Violation	0