Chemoinformaics analysis of (4S)-4-(2-HYDROXYPROPAN-2-YL)CYCLOHEXENE-1-CARBOXYLIC ACID


Molecular Weight 184.235 nRot 2
Heavy Atom Molecular Weight 168.107 nRig 29
Exact Molecular Weight 184.11 nRing 1
Solubility: LogS -5.075 nHRing 0
Solubility: LogP 2.799 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 29.7747
nHD 2 BPOL 16.9193
QED 0.823
Synth 3.842
Natural Product Likeliness 1.164
NR-PPAR-gamma 0
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.891
Pgp-sub 0.001
HIA 0.001
CACO-2 -5.081
MDCK 0.0000694
BBB 0.134
PPB 0.984302
VDSS 0.847
FU 0.0245876
CYP1A2-inh 0.648
CYP1A2-sub 0.24
CYP2c19-inh 0.958
CYP2c19-sub 0.447
CYP2c9-inh 0.5
CYP2c9-sub 0.875
CYP2d6-inh 0.982
CYP2d6-sub 0.926
CYP3a4-inh 0.97
CYP3a4-sub 0.344
CL 16.639
T12 0.084
hERG 0.165
Ames 0.885
ROA 0.049
SkinSen 0.375
Carcinogencity 0.934
EI 0.252
Respiratory 0.284
NR-Aromatase 0.279
Antiviral No
Prediction 0.943707