Chemoinformaics analysis of p-Menthane-1,2,4-triol


Molecular Weight 188.267 nRot 1
Heavy Atom Molecular Weight 168.107 nRig 6
Exact Molecular Weight 188.141 nRing 1
Solubility: LogS -0.602 nHRing 0
Solubility: LogP 0.586 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 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 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 32.4419
nHD 3 BPOL 20.0641
QED 0.567
Synth 4.087
Natural Product Likeliness 2.601
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.061
HIA 0.018
CACO-2 -4.364
MDCK 0.0000187
BBB 0.986
PPB 0.232125
VDSS 1.33
FU 0.609941
CYP1A2-inh 0.017
CYP1A2-sub 0.29
CYP2c19-inh 0.013
CYP2c19-sub 0.817
CYP2c9-inh 0.011
CYP2c9-sub 0.411
CYP2d6-inh 0.003
CYP2d6-sub 0.197
CYP3a4-inh 0.019
CYP3a4-sub 0.224
CL 8.657
T12 0.572
hERG 0.021
Ames 0.025
ROA 0.035
SkinSen 0.068
Carcinogencity 0.017
EI 0.548
Respiratory 0.018
NR-Aromatase 0.01
Antiviral No
Prediction 0.842179