Chemoinformaics analysis of m-Mentha-1(7),8-diene


Molecular Weight 136.238 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 8
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -3.269 nHRing 0
Solubility: LogP 3.377 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 1
No. of Hydrogen atom 16 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 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
QED 0.485
Synth 3.378
Natural Product Likeliness 2.239
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.002
CACO-2 -4.427
MDCK 0.0000173
BBB 0.996
PPB 0.564418
VDSS 1.572
FU 0.434786
CYP1A2-inh 0.418
CYP1A2-sub 0.732
CYP2c19-inh 0.112
CYP2c19-sub 0.803
CYP2c9-inh 0.04
CYP2c9-sub 0.686
CYP2d6-inh 0.017
CYP2d6-sub 0.906
CYP3a4-inh 0.033
CYP3a4-sub 0.275
CL 10.027
T12 0.25
hERG 0.02
Ames 0.012
ROA 0.019
SkinSen 0.093
Carcinogencity 0.89
EI 0.985
Respiratory 0.385
NR-Aromatase 0.012
Antiviral No
Prediction 0.939956