NPASS drugs

Drug Information

Drug ID:	NPD767
Drug Name:	Thiamphenicol
Molecular Formula:	C12H15Cl2NO5S
Canonical SMILES:	OC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)N=C(C(Cl)Cl)O
Standard InCHI:	InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1
Standard InCHIKey:	OTVAEFIXJLOWRX-NXEZZACHSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD767

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	83
0.1-0.2	914
0.2-0.3	6120
0.3-0.4	11452
0.4-0.5	10709
0.5-0.6	1467
0.6-0.7	137
0.7-0.8	8
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	0.704	NPC214200
Intermediate Similarity	0.704	NPC228400
Intermediate Similarity	0.7034	NPC159589
Intermediate Similarity	0.7016	NPC226096
Intermediate Similarity	0.7016	NPC164514
Intermediate Similarity	0.7016	NPC108606
Intermediate Similarity	0.7016	NPC290515
Intermediate Similarity	0.7016	NPC303611
Remote Similarity	0.6953	NPC211551
Remote Similarity	0.6875	NPC150254
Remote Similarity	0.6875	NPC226778
Remote Similarity	0.6875	NPC147000
Remote Similarity	0.6875	NPC304761
Remote Similarity	0.6791	NPC474544
Remote Similarity	0.6791	NPC1986
Remote Similarity	0.6774	NPC215351
Remote Similarity	0.6774	NPC20142
Remote Similarity	0.6763	NPC86966
Remote Similarity	0.6748	NPC265521
Remote Similarity	0.6744	NPC224610
Remote Similarity	0.6744	NPC88267
Remote Similarity	0.6744	NPC194390
Remote Similarity	0.6744	NPC113326
Remote Similarity	0.6719	NPC327226
Remote Similarity	0.6691	NPC112823
Remote Similarity	0.664	NPC58674
Remote Similarity	0.6596	NPC474862
Remote Similarity	0.6594	NPC254088
Remote Similarity	0.6569	NPC317254
Remote Similarity	0.6538	NPC178902
Remote Similarity	0.6496	NPC118202
Remote Similarity	0.6493	NPC292758
Remote Similarity	0.6493	NPC65855
Remote Similarity	0.6457	NPC25565
Remote Similarity	0.6438	NPC469666
Remote Similarity	0.6423	NPC12429
Remote Similarity	0.6408	NPC324702
Remote Similarity	0.6406	NPC475439
Remote Similarity	0.6406	NPC473501
Remote Similarity	0.64	NPC226438
Remote Similarity	0.6391	NPC231705
Remote Similarity	0.6385	NPC328793
Remote Similarity	0.6383	NPC319950
Remote Similarity	0.6383	NPC283760
Remote Similarity	0.6378	NPC161972
Remote Similarity	0.6378	NPC303045
Remote Similarity	0.637	NPC258056
Remote Similarity	0.6357	NPC311737
Remote Similarity	0.6357	NPC38458
Remote Similarity	0.6343	NPC142297
Remote Similarity	0.6341	NPC198747
Remote Similarity	0.6338	NPC190663
Remote Similarity	0.6338	NPC80150
Remote Similarity	0.6333	NPC329319
Remote Similarity	0.6333	NPC99394
Remote Similarity	0.6333	NPC103326
Remote Similarity	0.6333	NPC87299
Remote Similarity	0.6333	NPC184465
Remote Similarity	0.6324	NPC474149
Remote Similarity	0.6287	NPC208280
Remote Similarity	0.6286	NPC82963
Remote Similarity	0.6279	NPC33168
Remote Similarity	0.625	NPC160493
Remote Similarity	0.625	NPC290566
Remote Similarity	0.625	NPC117180
Remote Similarity	0.625	NPC64205
Remote Similarity	0.625	NPC145638
Remote Similarity	0.6233	NPC62101
Remote Similarity	0.6233	NPC95733
Remote Similarity	0.6233	NPC4974
Remote Similarity	0.623	NPC304538
Remote Similarity	0.6214	NPC10286
Remote Similarity	0.6214	NPC213
Remote Similarity	0.6212	NPC318154
Remote Similarity	0.621	NPC211237
Remote Similarity	0.6202	NPC3371
Remote Similarity	0.619	NPC316108
Remote Similarity	0.6183	NPC12730
Remote Similarity	0.6176	NPC153690
Remote Similarity	0.6176	NPC24101
Remote Similarity	0.6176	NPC96224
Remote Similarity	0.617	NPC2265
Remote Similarity	0.6154	NPC311242
Remote Similarity	0.6143	NPC142599
Remote Similarity	0.6139	NPC470824
Remote Similarity	0.6138	NPC27581
Remote Similarity	0.6136	NPC469457
Remote Similarity	0.6129	NPC197921
Remote Similarity	0.6127	NPC137096
Remote Similarity	0.6127	NPC169328
Remote Similarity	0.6122	NPC47667
Remote Similarity	0.6122	NPC474479
Remote Similarity	0.6122	NPC472414
Remote Similarity	0.6115	NPC471680
Remote Similarity	0.6111	NPC478015
Remote Similarity	0.6111	NPC476183
Remote Similarity	0.6111	NPC470877
Remote Similarity	0.6111	NPC478016
Remote Similarity	0.6111	NPC478014
Remote Similarity	0.6111	NPC45777
Remote Similarity	0.6111	NPC477061
Remote Similarity	0.6107	NPC296712
Remote Similarity	0.6096	NPC472415
Remote Similarity	0.609	NPC475115
Remote Similarity	0.609	NPC91953
Remote Similarity	0.609	NPC469360
Remote Similarity	0.6084	NPC310467
Remote Similarity	0.6084	NPC314992
Remote Similarity	0.6084	NPC5932
Remote Similarity	0.6081	NPC278097
Remote Similarity	0.6081	NPC29477
Remote Similarity	0.6077	NPC317400
Remote Similarity	0.6074	NPC472919
Remote Similarity	0.6069	NPC476184
Remote Similarity	0.6069	NPC476281
Remote Similarity	0.6063	NPC74936
Remote Similarity	0.6063	NPC159178
Remote Similarity	0.6063	NPC172128
Remote Similarity	0.6063	NPC258627
Remote Similarity	0.6063	NPC141139
Remote Similarity	0.6063	NPC121872
Remote Similarity	0.6063	NPC78041
Remote Similarity	0.6063	NPC209764
Remote Similarity	0.6063	NPC471307
Remote Similarity	0.6054	NPC307020
Remote Similarity	0.6054	NPC211218
Remote Similarity	0.6053	NPC166624
Remote Similarity	0.6048	NPC3210
Remote Similarity	0.6043	NPC269340
Remote Similarity	0.6039	NPC6570
Remote Similarity	0.6027	NPC252878
Remote Similarity	0.6027	NPC142577
Remote Similarity	0.6016	NPC172984
Remote Similarity	0.6016	NPC245259
Remote Similarity	0.6015	NPC289381
Remote Similarity	0.6015	NPC155847
Remote Similarity	0.6014	NPC24777
Remote Similarity	0.6014	NPC476440
Remote Similarity	0.6	NPC477839
Remote Similarity	0.6	NPC473055
Remote Similarity	0.6	NPC71271
Remote Similarity	0.6	NPC17374
Remote Similarity	0.6	NPC473052
Remote Similarity	0.6	NPC477557
Remote Similarity	0.6	NPC273814
Remote Similarity	0.5987	NPC168861
Remote Similarity	0.5986	NPC188010
Remote Similarity	0.5986	NPC476278
Remote Similarity	0.5986	NPC46427
Remote Similarity	0.5984	NPC1793
Remote Similarity	0.5972	NPC237420
Remote Similarity	0.5962	NPC214988
Remote Similarity	0.5962	NPC471201
Remote Similarity	0.5962	NPC322526
Remote Similarity	0.596	NPC478147
Remote Similarity	0.5952	NPC471638
Remote Similarity	0.5952	NPC473031
Remote Similarity	0.5951	NPC286551
Remote Similarity	0.5948	NPC470392
Remote Similarity	0.5948	NPC328070
Remote Similarity	0.5946	NPC476260
Remote Similarity	0.5946	NPC476241
Remote Similarity	0.5933	NPC476353
Remote Similarity	0.5933	NPC199738
Remote Similarity	0.5933	NPC210950
Remote Similarity	0.5931	NPC43275
Remote Similarity	0.5931	NPC268572
Remote Similarity	0.5929	NPC227553
Remote Similarity	0.5926	NPC164859
Remote Similarity	0.5926	NPC471310
Remote Similarity	0.5924	NPC469426
Remote Similarity	0.5924	NPC469427
Remote Similarity	0.5923	NPC471309
Remote Similarity	0.5923	NPC138117
Remote Similarity	0.5923	NPC325292
Remote Similarity	0.5917	NPC66655
Remote Similarity	0.5912	NPC327481
Remote Similarity	0.5909	NPC132847
Remote Similarity	0.5909	NPC325499
Remote Similarity	0.5906	NPC476125
Remote Similarity	0.5906	NPC476179
Remote Similarity	0.5906	NPC325441
Remote Similarity	0.5894	NPC197680
Remote Similarity	0.5894	NPC295478
Remote Similarity	0.5894	NPC259098
Remote Similarity	0.5894	NPC202776
Remote Similarity	0.5894	NPC472413
Remote Similarity	0.589	NPC263835
Remote Similarity	0.589	NPC17388
Remote Similarity	0.589	NPC53596
Remote Similarity	0.589	NPC160120
Remote Similarity	0.589	NPC476990
Remote Similarity	0.589	NPC289330
Remote Similarity	0.589	NPC326232
Remote Similarity	0.589	NPC471308
Remote Similarity	0.5886	NPC83289
Remote Similarity	0.5886	NPC189724
Remote Similarity	0.5886	NPC212850
Remote Similarity	0.5882	NPC42423
Remote Similarity	0.5882	NPC45191

Drug Structure

NPD767 OpenBabel08201723412D 24 24 0 0 1 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.4641 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 8 21 1 0 0 0 0 9 6 1 1 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 6 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 3 0 0 0 12 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 20 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001668
DrugBank	DB08621
ChEMBL	CHEMBL1236282
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	27200
ChEBI	32215
CAS Number	15318-45-3

Drug Properties

Molecular Weight	355.00
ALogP	-0.3214
MLogP	1.79
XLogP	0.922
HDA	6
HBD	3
Rotatable Bonds	12
TPSA	115.57
RO5 Violation	0