Chemoinformaics analysis of (3R)-3-[(1S,4R)-4-METHYL-1-(2-METHYLPROPANOYL)-3-OXOCYCLOHEXYL]BUTANOIC ACID


Molecular Weight 268.353 nRot 5
Heavy Atom Molecular Weight 244.161 nRig 9
Exact Molecular Weight 268.167 nRing 1
Solubility: LogS -1.794 nHRing 0
Solubility: LogP 1.72 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 44.261
nHD 1 BPOL 26.681
QED 0.832
Synth 4.12
Natural Product Likeliness 1.448
NR-PPAR-gamma 0.64
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.011
CACO-2 -5.04
MDCK 0.0000296
BBB 0.079
PPB 0.878408
VDSS 0.183
FU 0.157402
CYP1A2-inh 0.01
CYP1A2-sub 0.417
CYP2c19-inh 0.014
CYP2c19-sub 0.888
CYP2c9-inh 0.011
CYP2c9-sub 0.944
CYP2d6-inh 0.004
CYP2d6-sub 0.256
CYP3a4-inh 0.015
CYP3a4-sub 0.172
CL 14.868
T12 0.89
hERG 0.002
Ames 0.021
ROA 0.293
SkinSen 0.039
Carcinogencity 0.033
EI 0.069
Respiratory 0.05
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.918752