Chemoinformaics analysis of hydrochlorothiazide


Molecular Weight 297.745 nRot 1
Heavy Atom Molecular Weight 289.681 nRig 15
Exact Molecular Weight 296.964 nRing 2
Solubility: LogS -3.058 nHRing 1
Solubility: LogP 0.19 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 31.5123
nHD 3 BPOL 22.4177
QED 0.654
Synth 3.212
Natural Product Likeliness -1.234
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.032
Pgp-sub 0.001
HIA 0.004
CACO-2 -6.271
MDCK 0.0000105
BBB 0.006
PPB 0.672965
VDSS 1.077
FU 0.361049
CYP1A2-inh 0.03
CYP1A2-sub 0.7
CYP2c19-inh 0.022
CYP2c19-sub 0.117
CYP2c9-inh 0.015
CYP2c9-sub 0.102
CYP2d6-inh 0.006
CYP2d6-sub 0.107
CYP3a4-inh 0.033
CYP3a4-sub 0.077
CL 1.984
T12 0.158
hERG 0.025
Ames 0.009
ROA 0.13
SkinSen 0.046
Carcinogencity 0.052
EI 0.076
Respiratory 0.066
NR-Aromatase 0.002
Antiviral No
Prediction 0.555081