Chemoinformaics analysis of 1,8(9)-P-Menthadien-5-Ol


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.409 nHRing 0
Solubility: LogP 2.507 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 0.571
Synth 4.11
Natural Product Likeliness 2.802
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.023
HIA 0.01
CACO-2 -4.316
MDCK 0.000018
BBB 0.974
PPB 0.513823
VDSS 1.207
FU 0.383342
CYP1A2-inh 0.202
CYP1A2-sub 0.618
CYP2c19-inh 0.068
CYP2c19-sub 0.863
CYP2c9-inh 0.016
CYP2c9-sub 0.422
CYP2d6-inh 0.006
CYP2d6-sub 0.49
CYP3a4-inh 0.031
CYP3a4-sub 0.333
CL 11.979
T12 0.483
hERG 0.011
Ames 0.035
ROA 0.027
SkinSen 0.06
Carcinogencity 0.88
EI 0.921
Respiratory 0.561
NR-Aromatase 0.004
Antiviral No
Prediction 0.91333