NPASS drugs

Drug Information

Drug ID:	NPD1799
Drug Name:
Molecular Formula:	C15H24
Canonical SMILES:	C=CC1(C)CCC(CC1C(=C)C)C(=C)C
Standard InCHI:	InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3
Standard InCHIKey:	OPFTUNCRGUEPRZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1799

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	282
0.1-0.2	5446
0.2-0.3	13792
0.3-0.4	7062
0.4-0.5	3233
0.5-0.6	900
0.6-0.7	130
0.7-0.8	30
0.8-0.85	7
0.85-0.9	5
0.9-0.95	1
0.95-1	2

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC105246
High Similarity	1.0	NPC190232
High Similarity	0.9024	NPC193180
High Similarity	0.8864	NPC124851
High Similarity	0.878	NPC103290
High Similarity	0.8537	NPC227632
High Similarity	0.8537	NPC78551
High Similarity	0.8537	NPC62086
Intermediate Similarity	0.8409	NPC86683
Intermediate Similarity	0.8261	NPC17518
Intermediate Similarity	0.8261	NPC22765
Intermediate Similarity	0.8	NPC114239
Intermediate Similarity	0.8	NPC296337
Intermediate Similarity	0.8	NPC241784
Intermediate Similarity	0.8	NPC13991
Intermediate Similarity	0.7955	NPC192529
Intermediate Similarity	0.7778	NPC202189
Intermediate Similarity	0.7778	NPC248411
Intermediate Similarity	0.7647	NPC200258
Intermediate Similarity	0.7556	NPC227670
Intermediate Similarity	0.7556	NPC141777
Intermediate Similarity	0.7556	NPC166362
Intermediate Similarity	0.75	NPC39068
Intermediate Similarity	0.7347	NPC200129
Intermediate Similarity	0.7347	NPC476681
Intermediate Similarity	0.7333	NPC177470
Intermediate Similarity	0.7308	NPC469770
Intermediate Similarity	0.7273	NPC246165
Intermediate Similarity	0.7255	NPC474416
Intermediate Similarity	0.7255	NPC127944
Intermediate Similarity	0.7234	NPC229403
Intermediate Similarity	0.7222	NPC469769
Intermediate Similarity	0.7209	NPC229262
Intermediate Similarity	0.7209	NPC139717
Intermediate Similarity	0.7209	NPC297643
Intermediate Similarity	0.7174	NPC86538
Intermediate Similarity	0.7174	NPC60556
Intermediate Similarity	0.7174	NPC109813
Intermediate Similarity	0.7111	NPC144023
Intermediate Similarity	0.7083	NPC323445
Intermediate Similarity	0.7059	NPC473728
Intermediate Similarity	0.7037	NPC474415
Intermediate Similarity	0.7037	NPC474457
Intermediate Similarity	0.7037	NPC474528
Intermediate Similarity	0.7037	NPC475696
Remote Similarity	0.6981	NPC123194
Remote Similarity	0.6977	NPC76145
Remote Similarity	0.6977	NPC34764
Remote Similarity	0.6977	NPC190810
Remote Similarity	0.6964	NPC176621
Remote Similarity	0.6923	NPC476679
Remote Similarity	0.6909	NPC60772
Remote Similarity	0.6889	NPC183670
Remote Similarity	0.6875	NPC49088
Remote Similarity	0.6863	NPC236623
Remote Similarity	0.6852	NPC264779
Remote Similarity	0.6842	NPC469728
Remote Similarity	0.6809	NPC474118
Remote Similarity	0.6809	NPC90506
Remote Similarity	0.6809	NPC51762
Remote Similarity	0.6809	NPC23145
Remote Similarity	0.6809	NPC90803
Remote Similarity	0.68	NPC17810
Remote Similarity	0.6792	NPC476683
Remote Similarity	0.6792	NPC5626
Remote Similarity	0.6786	NPC474420
Remote Similarity	0.6786	NPC475716
Remote Similarity	0.6786	NPC474454
Remote Similarity	0.6786	NPC474455
Remote Similarity	0.6739	NPC120926
Remote Similarity	0.6739	NPC218918
Remote Similarity	0.6727	NPC11130
Remote Similarity	0.6724	NPC283247
Remote Similarity	0.6724	NPC474086
Remote Similarity	0.6667	NPC470893
Remote Similarity	0.661	NPC469662
Remote Similarity	0.6607	NPC189290
Remote Similarity	0.6607	NPC474769
Remote Similarity	0.6604	NPC14002
Remote Similarity	0.66	NPC178644
Remote Similarity	0.6596	NPC473912
Remote Similarity	0.6552	NPC60565
Remote Similarity	0.6552	NPC219621
Remote Similarity	0.6552	NPC41160
Remote Similarity	0.65	NPC64123
Remote Similarity	0.6491	NPC309825
Remote Similarity	0.6491	NPC152211
Remote Similarity	0.6491	NPC28755
Remote Similarity	0.6444	NPC48638
Remote Similarity	0.6444	NPC239039
Remote Similarity	0.6444	NPC45727
Remote Similarity	0.6441	NPC202118
Remote Similarity	0.6441	NPC197238
Remote Similarity	0.6429	NPC470369
Remote Similarity	0.6429	NPC115385
Remote Similarity	0.6429	NPC470370
Remote Similarity	0.641	NPC10183
Remote Similarity	0.6393	NPC250977
Remote Similarity	0.6393	NPC176171
Remote Similarity	0.6393	NPC222366
Remote Similarity	0.6393	NPC476039
Remote Similarity	0.6393	NPC92327
Remote Similarity	0.6393	NPC279434
Remote Similarity	0.6393	NPC286669
Remote Similarity	0.6383	NPC473614
Remote Similarity	0.6379	NPC311809
Remote Similarity	0.6379	NPC127582
Remote Similarity	0.6364	NPC92224
Remote Similarity	0.6364	NPC282119
Remote Similarity	0.6333	NPC475124
Remote Similarity	0.6333	NPC285371
Remote Similarity	0.6296	NPC23117
Remote Similarity	0.629	NPC176107
Remote Similarity	0.629	NPC197805
Remote Similarity	0.6275	NPC100445
Remote Similarity	0.6271	NPC147524
Remote Similarity	0.625	NPC318036
Remote Similarity	0.623	NPC268039
Remote Similarity	0.623	NPC163678
Remote Similarity	0.6207	NPC472827
Remote Similarity	0.6207	NPC276764
Remote Similarity	0.6207	NPC472304
Remote Similarity	0.619	NPC66577
Remote Similarity	0.619	NPC188292
Remote Similarity	0.619	NPC206088
Remote Similarity	0.619	NPC260474
Remote Similarity	0.619	NPC139785
Remote Similarity	0.6167	NPC174956
Remote Similarity	0.6154	NPC266539
Remote Similarity	0.6154	NPC287191
Remote Similarity	0.6154	NPC266144
Remote Similarity	0.6154	NPC31891
Remote Similarity	0.614	NPC173815
Remote Similarity	0.6129	NPC37792
Remote Similarity	0.6129	NPC476406
Remote Similarity	0.6129	NPC259156
Remote Similarity	0.6129	NPC149680
Remote Similarity	0.6129	NPC242945
Remote Similarity	0.6129	NPC323005
Remote Similarity	0.6111	NPC179169
Remote Similarity	0.6111	NPC181255
Remote Similarity	0.6111	NPC35519
Remote Similarity	0.6111	NPC306195
Remote Similarity	0.6111	NPC157781
Remote Similarity	0.6102	NPC270042
Remote Similarity	0.6102	NPC317778
Remote Similarity	0.6102	NPC135648
Remote Similarity	0.6094	NPC182815
Remote Similarity	0.6094	NPC476431
Remote Similarity	0.6087	NPC266298
Remote Similarity	0.6066	NPC6697
Remote Similarity	0.6066	NPC68656
Remote Similarity	0.6066	NPC52449
Remote Similarity	0.6066	NPC169275
Remote Similarity	0.6066	NPC329698
Remote Similarity	0.6066	NPC101128
Remote Similarity	0.6066	NPC473959
Remote Similarity	0.6047	NPC213749
Remote Similarity	0.6034	NPC56905
Remote Similarity	0.6034	NPC308108
Remote Similarity	0.6034	NPC324944
Remote Similarity	0.6034	NPC170799
Remote Similarity	0.6034	NPC27610
Remote Similarity	0.6034	NPC311852
Remote Similarity	0.6032	NPC171225
Remote Similarity	0.6032	NPC290350
Remote Similarity	0.6032	NPC193770
Remote Similarity	0.6032	NPC4370
Remote Similarity	0.6	NPC295777
Remote Similarity	0.6	NPC79576
Remote Similarity	0.6	NPC194208
Remote Similarity	0.6	NPC69898
Remote Similarity	0.6	NPC475728
Remote Similarity	0.6	NPC213152
Remote Similarity	0.6	NPC282694
Remote Similarity	0.5968	NPC107258
Remote Similarity	0.5968	NPC476737
Remote Similarity	0.5968	NPC474768
Remote Similarity	0.5968	NPC258595
Remote Similarity	0.5968	NPC251118
Remote Similarity	0.5968	NPC172613
Remote Similarity	0.5968	NPC60837
Remote Similarity	0.5968	NPC208198
Remote Similarity	0.5968	NPC2728
Remote Similarity	0.5968	NPC282619
Remote Similarity	0.5968	NPC11555
Remote Similarity	0.5968	NPC27243
Remote Similarity	0.5965	NPC179024
Remote Similarity	0.5965	NPC249645
Remote Similarity	0.5965	NPC55412
Remote Similarity	0.5938	NPC476945
Remote Similarity	0.5938	NPC82477
Remote Similarity	0.5938	NPC310992
Remote Similarity	0.5938	NPC160209
Remote Similarity	0.5938	NPC296697
Remote Similarity	0.5938	NPC20610
Remote Similarity	0.5938	NPC32055
Remote Similarity	0.5938	NPC94192
Remote Similarity	0.5938	NPC142754
Remote Similarity	0.5938	NPC208999

Drug Structure

External Identifiers

TTD	DIB008535
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10583
ChEBI
CAS Number

Drug Properties

Molecular Weight	204.19
ALogP	3.2309
MLogP	3.11
XLogP	6.071
HDA	0
HBD	0
Rotatable Bonds	6
TPSA	0
RO5 Violation	1