Chemoinformaics analysis of P-Mentha-2,4(8)-Diene


Molecular Weight 136.238 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -4.085 nHRing 0
Solubility: LogP 3.895 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 0.479
Synth 3.834
Natural Product Likeliness 2.294
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.008
HIA 0.006
CACO-2 -4.403
MDCK 0.000019
BBB 0.374
PPB 0.930329
VDSS 3.917
FU 0.0650153
CYP1A2-inh 0.427
CYP1A2-sub 0.585
CYP2c19-inh 0.148
CYP2c19-sub 0.915
CYP2c9-inh 0.023
CYP2c9-sub 0.493
CYP2d6-inh 0.274
CYP2d6-sub 0.891
CYP3a4-inh 0.088
CYP3a4-sub 0.579
CL 11.686
T12 0.692
hERG 0.033
Ames 0.012
ROA 0.061
SkinSen 0.928
Carcinogencity 0.84
EI 0.935
Respiratory 0.928
NR-Aromatase 0.009
Antiviral No
Prediction 0.938956