Chemoinformaics analysis of p-mentha-1,3,8-triene


Molecular Weight 134.222 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 134.11 nRing 1
Solubility: LogS -3.177 nHRing 0
Solubility: LogP 3.158 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 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 14 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 26.0351
nHD 0 BPOL 14.0449
QED 0.516
Synth 3.378
Natural Product Likeliness 2.56
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.434
MDCK 0.0000128
BBB 0.366
PPB 0.847241
VDSS 2.517
FU 0.237429
CYP1A2-inh 0.783
CYP1A2-sub 0.909
CYP2c19-inh 0.356
CYP2c19-sub 0.893
CYP2c9-inh 0.356
CYP2c9-sub 0.352
CYP2d6-inh 0.345
CYP2d6-sub 0.824
CYP3a4-inh 0.01
CYP3a4-sub 0.376
CL 1.271
T12 0.713
hERG 0.031
Ames 0.022
ROA 0.061
SkinSen 0.949
Carcinogencity 0.694
EI 0.983
Respiratory 0.578
NR-Aromatase 0.004
Antiviral No
Prediction 0.948161