Chemoinformaics analysis of trans-p-Menth-2-ene-1,4-diol


Molecular Weight 170.252 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 170.131 nRing 1
Solubility: LogS -0.797 nHRing 0
Solubility: LogP 1.253 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 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 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 30.3063
nHD 2 BPOL 18.0577
QED 0.585
Synth 4.154
Natural Product Likeliness 2.911
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.012
CACO-2 -4.14
MDCK 0.0000247
BBB 0.992
PPB 0.394393
VDSS 1.14
FU 0.585107
CYP1A2-inh 0.023
CYP1A2-sub 0.622
CYP2c19-inh 0.034
CYP2c19-sub 0.826
CYP2c9-inh 0.026
CYP2c9-sub 0.22
CYP2d6-inh 0.008
CYP2d6-sub 0.105
CYP3a4-inh 0.257
CYP3a4-sub 0.452
CL 5.835
T12 0.548
hERG 0.012
Ames 0.005
ROA 0.111
SkinSen 0.129
Carcinogencity 0.152
EI 0.97
Respiratory 0.008
NR-Aromatase 0.288
Antiviral No
Prediction 0.942817