Chemoinformaics analysis of (4-PROPAN-2-YLCYCLOHEX-3-EN-1-YL)METHANOL


Molecular Weight 154.253 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 27
Exact Molecular Weight 154.136 nRing 1
Solubility: LogS -4.877 nHRing 0
Solubility: LogP 6.027 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 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 18 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 29.5043
nHD 1 BPOL 18.0577
QED 0.342
Synth 4.994
Natural Product Likeliness 2.993
NR-PPAR-gamma 0.938
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.098
Pgp-sub 0
HIA 0.025
CACO-2 -5.069
MDCK 0.00000814
BBB 0.991
PPB 0.82947
VDSS 1.082
FU 0.0702751
CYP1A2-inh 0.004
CYP1A2-sub 0.289
CYP2c19-inh 0.044
CYP2c19-sub 0.904
CYP2c9-inh 0.094
CYP2c9-sub 0.261
CYP2d6-inh 0.525
CYP2d6-sub 0.19
CYP3a4-inh 0.47
CYP3a4-sub 0.302
CL 9.766
T12 0.014
hERG 0.001
Ames 0.033
ROA 0.08
SkinSen 0.05
Carcinogencity 0.022
EI 0.893
Respiratory 0.978
NR-Aromatase 0.891
Antiviral No
Prediction 0.943017