Chemoinformaics analysis of Methyl piperitol


Molecular Weight 168.28 nRot 2
Heavy Atom Molecular Weight 148.12 nRig 6
Exact Molecular Weight 168.151 nRing 1
Solubility: LogS -3.485 nHRing 0
Solubility: LogP 3.53 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 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 32.5079
nHD 0 BPOL 21.8001
QED 0.576
Synth 3.638
Natural Product Likeliness 2.662
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.021
HIA 0.004
CACO-2 -4.256
MDCK 0.0000185
BBB 0.614
PPB 0.947482
VDSS 1.193
FU 0.0377221
CYP1A2-inh 0.23
CYP1A2-sub 0.647
CYP2c19-inh 0.067
CYP2c19-sub 0.934
CYP2c9-inh 0.206
CYP2c9-sub 0.131
CYP2d6-inh 0.007
CYP2d6-sub 0.263
CYP3a4-inh 0.039
CYP3a4-sub 0.383
CL 8.516
T12 0.151
hERG 0.022
Ames 0.106
ROA 0.05
SkinSen 0.055
Carcinogencity 0.148
EI 0.609
Respiratory 0.066
NR-Aromatase 0.004
Antiviral No
Prediction 0.813391