Chemoinformaics analysis of 3,8(9)-P-Menthadien-1-Ol


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -1.573 nHRing 0
Solubility: LogP 2.073 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 0.611
Synth 4.093
Natural Product Likeliness 3.104
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.32
MDCK 0.0000175
BBB 0.867
PPB 0.54677
VDSS 1.852
FU 0.574028
CYP1A2-inh 0.417
CYP1A2-sub 0.569
CYP2c19-inh 0.203
CYP2c19-sub 0.819
CYP2c9-inh 0.06
CYP2c9-sub 0.338
CYP2d6-inh 0.074
CYP2d6-sub 0.415
CYP3a4-inh 0.039
CYP3a4-sub 0.333
CL 11.129
T12 0.694
hERG 0.026
Ames 0.007
ROA 0.029
SkinSen 0.953
Carcinogencity 0.523
EI 0.988
Respiratory 0.026
NR-Aromatase 0.058
Antiviral No
Prediction 0.91633