Chemoinformaics analysis of MENTHA-1,4,8-TRIENE


Molecular Weight 134.222 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 134.11 nRing 1
Solubility: LogS -3.649 nHRing 0
Solubility: LogP 3.872 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 0.483
Synth 3.605
Natural Product Likeliness 2.204
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.031
Pgp-sub 0
HIA 0.003
CACO-2 -4.408
MDCK 0.0000208
BBB 0.865
PPB 0.815042
VDSS 3.143
FU 0.357455
CYP1A2-inh 0.958
CYP1A2-sub 0.286
CYP2c19-inh 0.676
CYP2c19-sub 0.4
CYP2c9-inh 0.219
CYP2c9-sub 0.351
CYP2d6-inh 0.107
CYP2d6-sub 0.437
CYP3a4-inh 0.047
CYP3a4-sub 0.228
CL 15.169
T12 0.622
hERG 0.026
Ames 0.005
ROA 0.028
SkinSen 0.959
Carcinogencity 0.829
EI 0.987
Respiratory 0.123
NR-Aromatase 0.048
Antiviral No
Prediction 0.948161