Chemoinformaics analysis of (+)-M-Mentha-1(6),8-Diene


Molecular Weight 136.238 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -4.225 nHRing 0
Solubility: LogP 4.408 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 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 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
QED 0.485
Synth 3.297
Natural Product Likeliness 2.349
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0
HIA 0.003
CACO-2 -4.339
MDCK 0.0000194
BBB 0.991
PPB 0.810311
VDSS 3.341
FU 0.112514
CYP1A2-inh 0.655
CYP1A2-sub 0.611
CYP2c19-inh 0.229
CYP2c19-sub 0.815
CYP2c9-inh 0.045
CYP2c9-sub 0.755
CYP2d6-inh 0.018
CYP2d6-sub 0.871
CYP3a4-inh 0.051
CYP3a4-sub 0.247
CL 12.665
T12 0.225
hERG 0.021
Ames 0.007
ROA 0.019
SkinSen 0.68
Carcinogencity 0.914
EI 0.988
Respiratory 0.221
NR-Aromatase 0.01
Antiviral No
Prediction 0.938956