NPASS drugs

Drug Information

Drug ID:	NPD3618
Drug Name:	HF-0299
Molecular Formula:	C19H26O3
Canonical SMILES:	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2=O)C)C
Standard InCHI:	"InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1"
Standard InCHIKey:	WSCUHXPGYUMQEX-KCZNZURUSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3618

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	67555
0.1-0.2	129865
0.2-0.3	13700
0.3-0.4	428
0.4-0.5	137
0.5-0.6	27
0.6-0.7	26
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC257176
High Similarity	1.0	NPC607162
Remote Similarity	0.6792	NPC328539
Remote Similarity	0.66	NPC139397
Remote Similarity	0.66	NPC13033
Remote Similarity	0.66	NPC329007
Remote Similarity	0.66	NPC509711
Remote Similarity	0.66	NPC605268
Remote Similarity	0.6481	NPC197292
Remote Similarity	0.6481	NPC209342
Remote Similarity	0.6429	NPC185936
Remote Similarity	0.6429	NPC168027
Remote Similarity	0.6429	NPC611230
Remote Similarity	0.6346	NPC260040
Remote Similarity	0.6346	NPC605269
Remote Similarity	0.6316	NPC320814
Remote Similarity	0.6207	NPC192428
Remote Similarity	0.6207	NPC18509
Remote Similarity	0.6207	NPC327128
Remote Similarity	0.6207	NPC326774
Remote Similarity	0.6207	NPC131756
Remote Similarity	0.6207	NPC319582
Remote Similarity	0.6207	NPC298677
Remote Similarity	0.6207	NPC599892
Remote Similarity	0.6207	NPC607205
Remote Similarity	0.6207	NPC608395
Remote Similarity	0.6102	NPC327665
Remote Similarity	0.6	NPC325611
Remote Similarity	0.5818	NPC319899
Remote Similarity	0.5818	NPC608791
Remote Similarity	0.5806	NPC572844
Remote Similarity	0.5692	NPC478926
Remote Similarity	0.5614	NPC244335
Remote Similarity	0.5614	NPC190052
Remote Similarity	0.5614	NPC500603
Remote Similarity	0.5439	NPC327115
Remote Similarity	0.5439	NPC602593
Remote Similarity	0.5373	NPC323031
Remote Similarity	0.5286	NPC488911
Remote Similarity	0.5263	NPC214043
Remote Similarity	0.5263	NPC227064
Remote Similarity	0.5263	NPC85774
Remote Similarity	0.5263	NPC329043
Remote Similarity	0.5263	NPC58841
Remote Similarity	0.5263	NPC318475
Remote Similarity	0.5263	NPC161423
Remote Similarity	0.5263	NPC612051
Remote Similarity	0.5211	NPC482048
Remote Similarity	0.5211	NPC611793
Remote Similarity	0.5172	NPC144258
Remote Similarity	0.5172	NPC504456
Remote Similarity	0.5172	NPC522433
Remote Similarity	0.5172	NPC611417
Remote Similarity	0.5161	NPC572999
Remote Similarity	0.5085	NPC106675

Drug Structure

NPD3618 OpenBabel08211703112D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 -0.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 1.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5144 0.4831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8385 1.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3529 1.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 0.4836 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 -2.5147 1.4503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5440 -1.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 1.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 2.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 2.9017 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 6 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 18 1 0 0 0 0 12 20 2 0 0 0 0 13 4 1 1 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 19 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 17 18 1 6 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	DIB011099
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	302.19
ALogP	0.0649
MLogP	3.22
XLogP	1.154
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	54.37
RO5 Violation	0