NPASS drugs

Drug Information

Drug ID:	NPD4808
Drug Name:
Molecular Formula:	C21H34O2
Canonical SMILES:	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Standard InCHI:	"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1"
Standard InCHIKey:	AURFZBICLPNKBZ-YZRLXODZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4808

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	76872
0.1-0.2	117198
0.2-0.3	15576
0.3-0.4	1617
0.4-0.5	298
0.5-0.6	68
0.6-0.7	66
0.7-0.8	3
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	8

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	NPC320549
High Similarity	1.0	NPC156277
High Similarity	1.0	NPC326136
High Similarity	1.0	NPC58057
High Similarity	1.0	NPC151018
High Similarity	1.0	NPC608270
High Similarity	1.0	NPC609574
High Similarity	1.0	NPC611848
Intermediate Similarity	0.8372	NPC254340
Intermediate Similarity	0.8372	NPC602630
Intermediate Similarity	0.75	NPC498665
Intermediate Similarity	0.7209	NPC493040
Intermediate Similarity	0.7021	NPC205182
Remote Similarity	0.6977	NPC114891
Remote Similarity	0.6977	NPC118632
Remote Similarity	0.6667	NPC316785
Remote Similarity	0.6667	NPC124893
Remote Similarity	0.6667	NPC510833
Remote Similarity	0.6667	NPC533457
Remote Similarity	0.6667	NPC558617
Remote Similarity	0.6667	NPC568870
Remote Similarity	0.6667	NPC568942
Remote Similarity	0.6667	NPC597615
Remote Similarity	0.6596	NPC327728
Remote Similarity	0.6596	NPC6120
Remote Similarity	0.6596	NPC131892
Remote Similarity	0.6596	NPC319293
Remote Similarity	0.6596	NPC213178
Remote Similarity	0.6596	NPC297837
Remote Similarity	0.6596	NPC85746
Remote Similarity	0.6596	NPC514524
Remote Similarity	0.6596	NPC522996
Remote Similarity	0.6596	NPC604153
Remote Similarity	0.6596	NPC607944
Remote Similarity	0.6596	NPC609680
Remote Similarity	0.6522	NPC225804
Remote Similarity	0.6522	NPC223277
Remote Similarity	0.6522	NPC513859
Remote Similarity	0.6522	NPC551050
Remote Similarity	0.6383	NPC71460
Remote Similarity	0.6383	NPC218585
Remote Similarity	0.6383	NPC185767
Remote Similarity	0.6383	NPC258026
Remote Similarity	0.6383	NPC226981
Remote Similarity	0.6383	NPC504805
Remote Similarity	0.6383	NPC578468
Remote Similarity	0.6275	NPC192456
Remote Similarity	0.625	NPC185785
Remote Similarity	0.625	NPC211753
Remote Similarity	0.625	NPC325450
Remote Similarity	0.625	NPC327406
Remote Similarity	0.625	NPC87571
Remote Similarity	0.625	NPC148174
Remote Similarity	0.625	NPC287433
Remote Similarity	0.625	NPC271763
Remote Similarity	0.625	NPC36409
Remote Similarity	0.625	NPC569519
Remote Similarity	0.625	NPC587258
Remote Similarity	0.6122	NPC64500
Remote Similarity	0.6122	NPC28170
Remote Similarity	0.6122	NPC322820
Remote Similarity	0.6122	NPC510626
Remote Similarity	0.6122	NPC546188
Remote Similarity	0.6122	NPC551984
Remote Similarity	0.6087	NPC281540
Remote Similarity	0.6087	NPC159654
Remote Similarity	0.6087	NPC167995
Remote Similarity	0.6087	NPC326080
Remote Similarity	0.6087	NPC118937
Remote Similarity	0.6087	NPC92062
Remote Similarity	0.6078	NPC149281
Remote Similarity	0.6078	NPC185122
Remote Similarity	0.6078	NPC164163
Remote Similarity	0.6078	NPC227550
Remote Similarity	0.6078	NPC324193
Remote Similarity	0.6078	NPC109268
Remote Similarity	0.6078	NPC567663
Remote Similarity	0.6	NPC174066
Remote Similarity	0.6	NPC153942
Remote Similarity	0.5962	NPC242396
Remote Similarity	0.5962	NPC167702
Remote Similarity	0.5962	NPC185120
Remote Similarity	0.5962	NPC239511
Remote Similarity	0.5962	NPC280026
Remote Similarity	0.5962	NPC327145
Remote Similarity	0.5962	NPC323508
Remote Similarity	0.5962	NPC547968
Remote Similarity	0.5962	NPC608481
Remote Similarity	0.5882	NPC122200
Remote Similarity	0.5882	NPC245212
Remote Similarity	0.5882	NPC117987
Remote Similarity	0.5882	NPC510932
Remote Similarity	0.5882	NPC549216
Remote Similarity	0.587	NPC143597
Remote Similarity	0.587	NPC151464
Remote Similarity	0.5818	NPC142426
Remote Similarity	0.5818	NPC548423
Remote Similarity	0.5818	NPC565559
Remote Similarity	0.5769	NPC22469
Remote Similarity	0.5745	NPC561272
Remote Similarity	0.5741	NPC312765
Remote Similarity	0.5714	NPC316783
Remote Similarity	0.5686	NPC571247
Remote Similarity	0.5625	NPC110615
Remote Similarity	0.56	NPC103822
Remote Similarity	0.56	NPC518462
Remote Similarity	0.551	NPC56044
Remote Similarity	0.551	NPC532962
Remote Similarity	0.549	NPC42563
Remote Similarity	0.5472	NPC10535
Remote Similarity	0.5472	NPC585683
Remote Similarity	0.5424	NPC323179
Remote Similarity	0.5385	NPC557682
Remote Similarity	0.537	NPC567922
Remote Similarity	0.537	NPC570607
Remote Similarity	0.5345	NPC323180
Remote Similarity	0.5345	NPC548613
Remote Similarity	0.5333	NPC326814
Remote Similarity	0.5333	NPC590767
Remote Similarity	0.5294	NPC319629
Remote Similarity	0.5294	NPC546223
Remote Similarity	0.5283	NPC19123
Remote Similarity	0.5283	NPC98086
Remote Similarity	0.5283	NPC498963
Remote Similarity	0.5283	NPC512441
Remote Similarity	0.5283	NPC513791
Remote Similarity	0.5283	NPC568806
Remote Similarity	0.5283	NPC596375
Remote Similarity	0.5273	NPC521696
Remote Similarity	0.5254	NPC555233
Remote Similarity	0.5192	NPC21380
Remote Similarity	0.5192	NPC514784
Remote Similarity	0.5192	NPC579246
Remote Similarity	0.5185	NPC125091
Remote Similarity	0.5185	NPC221758
Remote Similarity	0.5185	NPC491551
Remote Similarity	0.5185	NPC556133
Remote Similarity	0.5185	NPC611838
Remote Similarity	0.5161	NPC320479
Remote Similarity	0.5094	NPC271298
Remote Similarity	0.5094	NPC89310
Remote Similarity	0.5094	NPC39488
Remote Similarity	0.5094	NPC40065
Remote Similarity	0.5094	NPC285265
Remote Similarity	0.5094	NPC177676
Remote Similarity	0.5094	NPC75909
Remote Similarity	0.5082	NPC320478

Drug Structure

NPD4808 OpenBabel08211705272D 24 27 0 0 1 0 0 0 0 0999 V2000 -2.7958 3.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6817 -0.9709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6826 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3657 1.9413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5240 0.4850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8414 0.4855 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 -2.5243 1.4558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3311 3.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -1.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 14 20 1 1 0 0 0 15 23 1 1 0 0 0 16 5 1 1 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 6 0 0 0 18 21 1 6 0 0 0 19 20 1 6 0 0 0 20 2 1 6 0 0 0 21 3 1 6 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012877
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	31402
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.26
ALogP	0.3247
MLogP	3.55
XLogP	6.098
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	37.3
RO5 Violation	1