Chemoinformaics analysis of P-Menthan-Trans-2,5-Diol


Molecular Weight 172.268 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 172.146 nRing 1
Solubility: LogS -1.634 nHRing 0
Solubility: LogP 1.373 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 0.628
Synth 3.96
Natural Product Likeliness 2.081
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.034
HIA 0.01
CACO-2 -4.527
MDCK 0.000049
BBB 0.794
PPB 0.417307
VDSS 1.362
FU 0.428176
CYP1A2-inh 0.044
CYP1A2-sub 0.398
CYP2c19-inh 0.009
CYP2c19-sub 0.821
CYP2c9-inh 0.013
CYP2c9-sub 0.742
CYP2d6-inh 0.001
CYP2d6-sub 0.266
CYP3a4-inh 0.011
CYP3a4-sub 0.397
CL 14.208
T12 0.521
hERG 0.027
Ames 0.035
ROA 0.086
SkinSen 0.163
Carcinogencity 0.072
EI 0.859
Respiratory 0.12
NR-Aromatase 0.002
Antiviral No
Prediction 0.905617