Chemoinformaics analysis of Cis-P-Mentha-2,8-Dien-Ol


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.814 nHRing 0
Solubility: LogP 2.755 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 1 BPOL 16.0513
QED 0.488
Synth 3.193
Natural Product Likeliness 1.513
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.02
Pgp-sub 0.003
HIA 0.007
CACO-2 -4.484
MDCK 0.0000221
BBB 0.84
PPB 0.814116
VDSS 0.799
FU 0.267348
CYP1A2-inh 0.708
CYP1A2-sub 0.905
CYP2c19-inh 0.482
CYP2c19-sub 0.872
CYP2c9-inh 0.123
CYP2c9-sub 0.576
CYP2d6-inh 0.153
CYP2d6-sub 0.467
CYP3a4-inh 0.02
CYP3a4-sub 0.35
CL 11.213
T12 0.733
hERG 0.011
Ames 0.044
ROA 0.891
SkinSen 0.84
Carcinogencity 0.841
EI 0.956
Respiratory 0.953
NR-Aromatase 0.005
Antiviral No
Prediction 0.91333