NPASS drugs

Drug Information

Drug ID:	NPD3701
Drug Name:
Molecular Formula:	C19H30O2
Canonical SMILES:	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)C1)C
Standard InCHI:	"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1"
Standard InCHIKey:	QADHLRWLCPCEKT-LOVVWNRFSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3701

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	98954
0.1-0.2	98913
0.2-0.3	12190
0.3-0.4	999
0.4-0.5	261
0.5-0.6	10
0.6-0.7	187
0.7-0.8	1
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	NPC96319
High Similarity	1.0	NPC602948
Intermediate Similarity	0.7391	NPC8925
Remote Similarity	0.6667	NPC279793
Remote Similarity	0.6667	NPC496700
Remote Similarity	0.6667	NPC520949
Remote Similarity	0.6538	NPC241150
Remote Similarity	0.64	NPC207023
Remote Similarity	0.64	NPC210796
Remote Similarity	0.64	NPC115813
Remote Similarity	0.64	NPC162742
Remote Similarity	0.64	NPC146728
Remote Similarity	0.64	NPC326409
Remote Similarity	0.64	NPC225405
Remote Similarity	0.64	NPC79406
Remote Similarity	0.64	NPC160720
Remote Similarity	0.64	NPC304309
Remote Similarity	0.64	NPC174213
Remote Similarity	0.64	NPC470228
Remote Similarity	0.64	NPC51357
Remote Similarity	0.64	NPC219601
Remote Similarity	0.64	NPC187602
Remote Similarity	0.64	NPC234247
Remote Similarity	0.64	NPC301879
Remote Similarity	0.64	NPC260619
Remote Similarity	0.64	NPC217210
Remote Similarity	0.64	NPC230242
Remote Similarity	0.64	NPC64434
Remote Similarity	0.64	NPC35699
Remote Similarity	0.64	NPC494192
Remote Similarity	0.64	NPC515965
Remote Similarity	0.64	NPC539977
Remote Similarity	0.64	NPC548566
Remote Similarity	0.64	NPC557976
Remote Similarity	0.64	NPC573709
Remote Similarity	0.64	NPC581597
Remote Similarity	0.64	NPC585500
Remote Similarity	0.64	NPC602285
Remote Similarity	0.6275	NPC151519
Remote Similarity	0.6275	NPC58208
Remote Similarity	0.6275	NPC22105
Remote Similarity	0.6275	NPC125091
Remote Similarity	0.6275	NPC221758
Remote Similarity	0.6275	NPC34019
Remote Similarity	0.6275	NPC67816
Remote Similarity	0.6275	NPC107059
Remote Similarity	0.6275	NPC66995
Remote Similarity	0.6275	NPC222065
Remote Similarity	0.6275	NPC292421
Remote Similarity	0.6275	NPC491551
Remote Similarity	0.6275	NPC498676
Remote Similarity	0.6275	NPC510389
Remote Similarity	0.6275	NPC531077
Remote Similarity	0.6275	NPC557306
Remote Similarity	0.6275	NPC558039
Remote Similarity	0.6275	NPC600590
Remote Similarity	0.6275	NPC602989
Remote Similarity	0.6275	NPC611838
Remote Similarity	0.6275	NPC612036
Remote Similarity	0.6154	NPC20012
Remote Similarity	0.6154	NPC40650
Remote Similarity	0.6154	NPC128653
Remote Similarity	0.6154	NPC293276
Remote Similarity	0.6154	NPC136188
Remote Similarity	0.6154	NPC28657
Remote Similarity	0.6154	NPC207057
Remote Similarity	0.6154	NPC246196
Remote Similarity	0.6154	NPC474216
Remote Similarity	0.6154	NPC20688
Remote Similarity	0.6154	NPC243337
Remote Similarity	0.6154	NPC31249
Remote Similarity	0.6154	NPC328313
Remote Similarity	0.6154	NPC116053
Remote Similarity	0.6154	NPC265636
Remote Similarity	0.6154	NPC45295
Remote Similarity	0.6154	NPC321251
Remote Similarity	0.6154	NPC62128
Remote Similarity	0.6154	NPC251794
Remote Similarity	0.6154	NPC64377
Remote Similarity	0.6154	NPC288963
Remote Similarity	0.6154	NPC326948
Remote Similarity	0.6154	NPC288645
Remote Similarity	0.6154	NPC277155
Remote Similarity	0.6154	NPC97603
Remote Similarity	0.6154	NPC154330
Remote Similarity	0.6154	NPC9202
Remote Similarity	0.6154	NPC498702
Remote Similarity	0.6154	NPC534745
Remote Similarity	0.6154	NPC544489
Remote Similarity	0.6154	NPC553224
Remote Similarity	0.6154	NPC590527
Remote Similarity	0.6154	NPC600329
Remote Similarity	0.6154	NPC611927
Remote Similarity	0.6111	NPC115984
Remote Similarity	0.6111	NPC200344
Remote Similarity	0.6038	NPC161193
Remote Similarity	0.6038	NPC13362
Remote Similarity	0.6038	NPC16511
Remote Similarity	0.6038	NPC150398
Remote Similarity	0.6038	NPC137944
Remote Similarity	0.6038	NPC106770
Remote Similarity	0.6038	NPC22293
Remote Similarity	0.6038	NPC67267
Remote Similarity	0.6038	NPC230301
Remote Similarity	0.6038	NPC98682
Remote Similarity	0.6038	NPC108367
Remote Similarity	0.6038	NPC290613
Remote Similarity	0.6038	NPC328788
Remote Similarity	0.6038	NPC238379
Remote Similarity	0.6038	NPC187605
Remote Similarity	0.6038	NPC249045
Remote Similarity	0.6038	NPC325919
Remote Similarity	0.6038	NPC76879
Remote Similarity	0.6038	NPC177116
Remote Similarity	0.6038	NPC160
Remote Similarity	0.6038	NPC32710
Remote Similarity	0.6038	NPC192858
Remote Similarity	0.6038	NPC166190
Remote Similarity	0.6038	NPC278775
Remote Similarity	0.6038	NPC159362
Remote Similarity	0.6038	NPC284050
Remote Similarity	0.6038	NPC147475
Remote Similarity	0.6038	NPC36783
Remote Similarity	0.6038	NPC81455
Remote Similarity	0.6038	NPC177446
Remote Similarity	0.6038	NPC113733
Remote Similarity	0.6038	NPC37164
Remote Similarity	0.6038	NPC29
Remote Similarity	0.6038	NPC288035
Remote Similarity	0.6038	NPC198968
Remote Similarity	0.6038	NPC101584
Remote Similarity	0.6038	NPC285893
Remote Similarity	0.6038	NPC306478
Remote Similarity	0.6038	NPC48948
Remote Similarity	0.6038	NPC134847
Remote Similarity	0.6038	NPC310465
Remote Similarity	0.6038	NPC161162
Remote Similarity	0.6038	NPC217531
Remote Similarity	0.6038	NPC81058
Remote Similarity	0.6038	NPC88152
Remote Similarity	0.6038	NPC143203
Remote Similarity	0.6038	NPC327488
Remote Similarity	0.6038	NPC317429
Remote Similarity	0.6038	NPC93821
Remote Similarity	0.6038	NPC139940
Remote Similarity	0.6038	NPC307497
Remote Similarity	0.6038	NPC211976
Remote Similarity	0.6038	NPC289668
Remote Similarity	0.6038	NPC126803
Remote Similarity	0.6038	NPC14042
Remote Similarity	0.6038	NPC228513
Remote Similarity	0.6038	NPC157192
Remote Similarity	0.6038	NPC224430
Remote Similarity	0.6038	NPC232299
Remote Similarity	0.6038	NPC27657
Remote Similarity	0.6038	NPC236135
Remote Similarity	0.6038	NPC299453
Remote Similarity	0.6038	NPC211754
Remote Similarity	0.6038	NPC16943
Remote Similarity	0.6038	NPC102622
Remote Similarity	0.6038	NPC207126
Remote Similarity	0.6038	NPC83089
Remote Similarity	0.6038	NPC72042
Remote Similarity	0.6038	NPC199883
Remote Similarity	0.6038	NPC148518
Remote Similarity	0.6038	NPC493776
Remote Similarity	0.6038	NPC497694
Remote Similarity	0.6038	NPC509491
Remote Similarity	0.6038	NPC510168
Remote Similarity	0.6038	NPC521964
Remote Similarity	0.6038	NPC528739
Remote Similarity	0.6038	NPC530750
Remote Similarity	0.6038	NPC535622
Remote Similarity	0.6038	NPC540598
Remote Similarity	0.6038	NPC550907
Remote Similarity	0.6038	NPC551427
Remote Similarity	0.6038	NPC560245
Remote Similarity	0.6038	NPC562319
Remote Similarity	0.6038	NPC565881
Remote Similarity	0.6038	NPC573326
Remote Similarity	0.6038	NPC573464
Remote Similarity	0.6038	NPC575637
Remote Similarity	0.6038	NPC578885
Remote Similarity	0.6038	NPC580234
Remote Similarity	0.6038	NPC584190
Remote Similarity	0.6038	NPC587637
Remote Similarity	0.6038	NPC592118
Remote Similarity	0.6038	NPC597193
Remote Similarity	0.6038	NPC605459
Remote Similarity	0.6038	NPC605594
Remote Similarity	0.5926	NPC287064
Remote Similarity	0.5926	NPC129849
Remote Similarity	0.5926	NPC241290
Remote Similarity	0.5926	NPC321807
Remote Similarity	0.5926	NPC164840
Remote Similarity	0.5926	NPC80607
Remote Similarity	0.5926	NPC51014
Remote Similarity	0.5926	NPC65765
Remote Similarity	0.5926	NPC27484
Remote Similarity	0.5926	NPC151843

Drug Structure

NPD3701 OpenBabel08211703112D 23 26 0 0 1 0 0 0 0 0999 V2000 2.5211 -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 1.6815 -2.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -2.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 -2.4240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8408 -1.4546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6809 -0.9692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8405 0.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5214 -1.4541 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 5.0413 -2.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 1.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 -2.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 2.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 6 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 6 0 0 0 16 18 1 6 0 0 0 17 19 1 6 0 0 0 17 21 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011125
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10634
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.22
ALogP	-0.3947
MLogP	3.33
XLogP	3.642
HDA	2
HBD	2
Rotatable Bonds	4
TPSA	40.46
RO5 Violation	0