NPASS drugs

Drug Information

Drug ID:	NPD1477
Drug Name:	Efavirenz
Molecular Formula:	C14H9ClF3NO2
Canonical SMILES:	FC([C@@]1(C#CC2CC2)OC(=Nc2c1cc(Cl)cc2)O)(F)F
Standard InCHI:	InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
Standard InCHIKey:	XPOQHMRABVBWPR-ZDUSSCGKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1477

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	213
0.1-0.2	1660
0.2-0.3	8356
0.3-0.4	9487
0.4-0.5	10424
0.5-0.6	717
0.6-0.7	32
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.7103	NPC325013
Remote Similarity	0.6733	NPC197680
Remote Similarity	0.6733	NPC259098
Remote Similarity	0.669	NPC205652
Remote Similarity	0.6644	NPC317564
Remote Similarity	0.6522	NPC313810
Remote Similarity	0.641	NPC313352
Remote Similarity	0.6395	NPC238430
Remote Similarity	0.6382	NPC250476
Remote Similarity	0.6345	NPC470550
Remote Similarity	0.6323	NPC231382
Remote Similarity	0.6312	NPC37584
Remote Similarity	0.6299	NPC101372
Remote Similarity	0.6259	NPC147957
Remote Similarity	0.6259	NPC178681
Remote Similarity	0.6176	NPC10730
Remote Similarity	0.6176	NPC10875
Remote Similarity	0.6121	NPC473874
Remote Similarity	0.609	NPC122235
Remote Similarity	0.6087	NPC166667
Remote Similarity	0.6076	NPC476685
Remote Similarity	0.6076	NPC476687
Remote Similarity	0.6076	NPC476689
Remote Similarity	0.6054	NPC232872
Remote Similarity	0.6051	NPC226662
Remote Similarity	0.6045	NPC78154
Remote Similarity	0.6039	NPC317758
Remote Similarity	0.6039	NPC226794
Remote Similarity	0.6012	NPC242000
Remote Similarity	0.6	NPC184437
Remote Similarity	0.6	NPC308197
Remote Similarity	0.6	NPC219383
Remote Similarity	0.6	NPC184161
Remote Similarity	0.5975	NPC313466
Remote Similarity	0.5964	NPC477890
Remote Similarity	0.5936	NPC295287
Remote Similarity	0.5852	NPC230942
Remote Similarity	0.5852	NPC315498
Remote Similarity	0.5843	NPC19555
Remote Similarity	0.5839	NPC264782
Remote Similarity	0.5829	NPC291359
Remote Similarity	0.5828	NPC159589
Remote Similarity	0.5828	NPC325599
Remote Similarity	0.5813	NPC316746
Remote Similarity	0.5804	NPC471310
Remote Similarity	0.5796	NPC205946
Remote Similarity	0.5795	NPC320064
Remote Similarity	0.5787	NPC70172
Remote Similarity	0.5783	NPC314113
Remote Similarity	0.5779	NPC130931
Remote Similarity	0.5767	NPC173295
Remote Similarity	0.5738	NPC168153
Remote Similarity	0.5714	NPC473987
Remote Similarity	0.5696	NPC474926
Remote Similarity	0.5691	NPC257354
Remote Similarity	0.5683	NPC476483
Remote Similarity	0.5674	NPC476231
Remote Similarity	0.5667	NPC278887
Remote Similarity	0.5659	NPC85482
Remote Similarity	0.5658	NPC222982
Remote Similarity	0.5646	NPC76327
Remote Similarity	0.5638	NPC9336
Remote Similarity	0.5633	NPC315632
Remote Similarity	0.5629	NPC474544
Remote Similarity	0.5629	NPC1986
Remote Similarity	0.5621	NPC258992
Remote Similarity	0.5614	NPC472100
Remote Similarity	0.5613	NPC14950
Remote Similarity	0.561	NPC253476
Remote Similarity	0.56	NPC26872

Drug Structure

NPD1477 OpenBabel08211700192D 22 24 0 0 1 0 0 0 0 0999 V2000 -3.4607 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7092 0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 2.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2506 2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 3.8400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 3.7505 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 2.9889 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 3.2310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 3 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 6 1 1 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000709
DrugBank	DB00625
ChEMBL	CHEMBL223228
IUPHAR/BPS
PharmaGKB	PA449441
KEGG Drug	D00896
PubChem CID	64139
ChEBI	119486
CAS Number	154598-52-4

Drug Properties

Molecular Weight	315.03
ALogP	2.8222
MLogP	2.23
XLogP	5.085
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	41.82
RO5 Violation	1