Chemoinformaics analysis of P-Mentha-1,4-Dien-8-Ol


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.154 nHRing 0
Solubility: LogP 2.5 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 1 BPOL 16.0513
QED 0.572
Synth 3.509
Natural Product Likeliness 2.039
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.333
MDCK 0.0000164
BBB 0.717
PPB 0.701706
VDSS 2.11
FU 0.311294
CYP1A2-inh 0.251
CYP1A2-sub 0.126
CYP2c19-inh 0.09
CYP2c19-sub 0.509
CYP2c9-inh 0.035
CYP2c9-sub 0.78
CYP2d6-inh 0.027
CYP2d6-sub 0.354
CYP3a4-inh 0.028
CYP3a4-sub 0.225
CL 8.678
T12 0.672
hERG 0.002
Ames 0.005
ROA 0.025
SkinSen 0.343
Carcinogencity 0.964
EI 0.971
Respiratory 0.154
NR-Aromatase 0.017
Antiviral No
Prediction 0.91533