Chemoinformaics analysis of P-MENTHA-3-EN-8-OL


Molecular Weight 168.28 nRot 2
Heavy Atom Molecular Weight 148.12 nRig 6
Exact Molecular Weight 168.151 nRing 1
Solubility: LogS -2.872 nHRing 0
Solubility: LogP 3.219 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 32.5079
nHD 1 BPOL 20.0641
QED 0.629
Synth 3.58
Natural Product Likeliness 1.411
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.265
MDCK 0.0000184
BBB 0.968
PPB 0.906634
VDSS 2.356
FU 0.115074
CYP1A2-inh 0.538
CYP1A2-sub 0.476
CYP2c19-inh 0.154
CYP2c19-sub 0.745
CYP2c9-inh 0.068
CYP2c9-sub 0.441
CYP2d6-inh 0.018
CYP2d6-sub 0.54
CYP3a4-inh 0.025
CYP3a4-sub 0.226
CL 9.684
T12 0.378
hERG 0.004
Ames 0.007
ROA 0.031
SkinSen 0.13
Carcinogencity 0.76
EI 0.908
Respiratory 0.867
NR-Aromatase 0.017
Antiviral No
Prediction 0.817391