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Chemoinformaics analysis of p-Menthane-1,3-diol


Physiochemical Properties
Molecular Weight 172.268 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 172.146 nRing 1
Solubility: LogS -1.237 nHRing 0
Solubility: LogP 1.287 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
Medicinal Chemistry Properties
QED 0.63
Synth 3.843
Natural Product Likeliness 2.513
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.071
HIA 0.01
CACO-2 -4.318
Distribution
MDCK 0.0000252
BBB 0.948
PPB 0.379345
VDSS 1.825
Metabolism
FU 0.529117
CYP1A2-inh 0.038
CYP1A2-sub 0.508
CYP2c19-inh 0.02
CYP2c19-sub 0.874
CYP2c9-inh 0.033
CYP2c9-sub 0.593
CYP2d6-inh 0.004
CYP2d6-sub 0.169
CYP3a4-inh 0.038
CYP3a4-sub 0.401
Excretion
CL 12.548
T12 0.423
Toxicity
hERG 0.021
Ames 0.016
ROA 0.022
SkinSen 0.09
Carcinogencity 0.037
EI 0.869
Respiratory 0.016
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.896617
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