Chemoinformaics analysis of p-Mentha-1(7),8(10)-dien-9-ol


Molecular Weight 152.237 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -1.515 nHRing 0
Solubility: LogP 1.834 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 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
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 0.602
Synth 3.375
Natural Product Likeliness 2.405
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0
HIA 0.003
CACO-2 -4.491
MDCK 0.0000114
BBB 0.989
PPB 0.530993
VDSS 0.935
FU 0.57781
CYP1A2-inh 0.115
CYP1A2-sub 0.333
CYP2c19-inh 0.027
CYP2c19-sub 0.188
CYP2c9-inh 0.013
CYP2c9-sub 0.099
CYP2d6-inh 0.011
CYP2d6-sub 0.826
CYP3a4-inh 0.01
CYP3a4-sub 0.262
CL 7.683
T12 0.723
hERG 0.016
Ames 0.706
ROA 0.033
SkinSen 0.347
Carcinogencity 0.903
EI 0.988
Respiratory 0.275
NR-Aromatase 0.015
Antiviral No
Prediction 0.929863