Chemoinformaics analysis of 1,5-P-Menthadien-7-Ol


Molecular Weight 152.237 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -1.91 nHRing 0
Solubility: LogP 2.208 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 0.642
Synth 3.789
Natural Product Likeliness 2.66
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.072
HIA 0.005
CACO-2 -4.341
MDCK 0.0000256
BBB 0.984
PPB 0.752741
VDSS 1.002
FU 0.281477
CYP1A2-inh 0.095
CYP1A2-sub 0.149
CYP2c19-inh 0.033
CYP2c19-sub 0.822
CYP2c9-inh 0.024
CYP2c9-sub 0.156
CYP2d6-inh 0.008
CYP2d6-sub 0.419
CYP3a4-inh 0.124
CYP3a4-sub 0.601
CL 11.281
T12 0.836
hERG 0.025
Ames 0.095
ROA 0.1
SkinSen 0.966
Carcinogencity 0.366
EI 0.979
Respiratory 0.92
NR-Aromatase 0.004
Antiviral No
Prediction 0.929863