Chemoinformaics analysis of (+)-p-Menthane-3,8-diol


Molecular Weight 172.268 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 172.146 nRing 1
Solubility: LogS -1.184 nHRing 0
Solubility: LogP 1.695 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 0.661
Synth 3.772
Natural Product Likeliness 2.083
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.398
HIA 0.026
CACO-2 -4.599
MDCK 0.000120701
BBB 0.532
PPB 0.280369
VDSS 1.003
FU 0.60473
CYP1A2-inh 0.103
CYP1A2-sub 0.577
CYP2c19-inh 0.013
CYP2c19-sub 0.618
CYP2c9-inh 0.007
CYP2c9-sub 0.371
CYP2d6-inh 0.003
CYP2d6-sub 0.225
CYP3a4-inh 0.009
CYP3a4-sub 0.228
CL 10.842
T12 0.804
hERG 0.045
Ames 0.023
ROA 0.092
SkinSen 0.825
Carcinogencity 0.453
EI 0.972
Respiratory 0.754
NR-Aromatase 0.004
Antiviral No
Prediction 0.905617