NPASS drugs

Drug Information

Drug ID:	NPD3703
Drug Name:	HF-0220
Molecular Formula:	C19H30O3
Canonical SMILES:	O[C@H]1CC[C@]2([C@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)O)C
Standard InCHI:	"InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17+,18+,19+/m1/s1"
Standard InCHIKey:	VFPMCLQMAUVEHD-UCPSWNCLSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3703

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	98458
0.1-0.2	103315
0.2-0.3	9201
0.3-0.4	598
0.4-0.5	120
0.5-0.6	25
0.6-0.7	5
0.7-0.8	13
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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
High Similarity	1.0	NPC159789
High Similarity	1.0	NPC214535
High Similarity	1.0	NPC61872
Intermediate Similarity	0.7234	NPC270569
Intermediate Similarity	0.7234	NPC201399
Intermediate Similarity	0.7021	NPC327728
Intermediate Similarity	0.7021	NPC6120
Intermediate Similarity	0.7021	NPC131892
Intermediate Similarity	0.7021	NPC319293
Intermediate Similarity	0.7021	NPC213178
Intermediate Similarity	0.7021	NPC297837
Intermediate Similarity	0.7021	NPC85746
Intermediate Similarity	0.7021	NPC514524
Intermediate Similarity	0.7021	NPC604153
Intermediate Similarity	0.7021	NPC607944
Intermediate Similarity	0.7021	NPC609680
Remote Similarity	0.6735	NPC229622
Remote Similarity	0.6735	NPC133922
Remote Similarity	0.62	NPC35802
Remote Similarity	0.6	NPC6875
Remote Similarity	0.6	NPC63743
Remote Similarity	0.5957	NPC26431
Remote Similarity	0.5833	NPC46446
Remote Similarity	0.566	NPC309314
Remote Similarity	0.5556	NPC323652
Remote Similarity	0.549	NPC316931
Remote Similarity	0.5472	NPC89310
Remote Similarity	0.5472	NPC39488
Remote Similarity	0.5472	NPC40065
Remote Similarity	0.5283	NPC327468
Remote Similarity	0.5273	NPC57462
Remote Similarity	0.5273	NPC318987
Remote Similarity	0.5179	NPC224463
Remote Similarity	0.5179	NPC279066
Remote Similarity	0.5179	NPC325493
Remote Similarity	0.5179	NPC126287
Remote Similarity	0.5179	NPC74105
Remote Similarity	0.5179	NPC171426
Remote Similarity	0.5179	NPC34046
Remote Similarity	0.5179	NPC163969
Remote Similarity	0.5179	NPC186084
Remote Similarity	0.5179	NPC1916
Remote Similarity	0.5179	NPC91780
Remote Similarity	0.5179	NPC611939
Remote Similarity	0.5179	NPC611972
Remote Similarity	0.5172	NPC28696

Drug Structure

NPD3703 OpenBabel08211703112D 24 27 0 0 1 0 0 0 0 0999 V2000 2.5209 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -2.4242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2009 -2.4238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6808 -0.9692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8410 -2.4247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8404 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 -1.4545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5212 -1.4540 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 5.0409 -2.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -2.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 1.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 -2.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -3.8472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 16 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 11 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 6 0 0 0 12 20 1 6 0 0 0 13 17 1 0 0 0 0 13 19 1 6 0 0 0 14 17 1 0 0 0 0 14 18 1 6 0 0 0 15 17 1 0 0 0 0 15 21 1 6 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003651
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	306.22
ALogP	-0.5276
MLogP	3.22
XLogP	2.426
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	57.53
RO5 Violation	0