Chemoinformaics analysis of P-Menthane-Cis-3,8-Diol


Molecular Weight 172.268 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 172.146 nRing 1
Solubility: LogS -1.32 nHRing 0
Solubility: LogP 1.543 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 2 APOL 31.6399
nHD 2 BPOL 20.0641
QED 0.63
Synth 3.6
Natural Product Likeliness 1.962
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.031
HIA 0.007
CACO-2 -4.341
MDCK 0.0000288
BBB 0.98
PPB 0.543834
VDSS 1.057
FU 0.474326
CYP1A2-inh 0.043
CYP1A2-sub 0.507
CYP2c19-inh 0.017
CYP2c19-sub 0.815
CYP2c9-inh 0.025
CYP2c9-sub 0.896
CYP2d6-inh 0.003
CYP2d6-sub 0.286
CYP3a4-inh 0.006
CYP3a4-sub 0.179
CL 8.823
T12 0.557
hERG 0.016
Ames 0.013
ROA 0.039
SkinSen 0.228
Carcinogencity 0.104
EI 0.843
Respiratory 0.031
NR-Aromatase 0.003
Antiviral No
Prediction 0.896617