Chemoinformaics analysis of (4-Propan-2-ylcyclohexa-1,3-dien-1-yl)methanol


Molecular Weight 152.237 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 24
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -3.866 nHRing 0
Solubility: LogP 0.14 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 0.472
Synth 3.856
Natural Product Likeliness 1.913
NR-PPAR-gamma 0.629
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.194
HIA 0.83
CACO-2 -6.188
MDCK 0.0000294
BBB 0.651
PPB 0.776958
VDSS 0.45
FU 0.195039
CYP1A2-inh 0.025
CYP1A2-sub 0.043
CYP2c19-inh 0.049
CYP2c19-sub 0.207
CYP2c9-inh 0.012
CYP2c9-sub 0.869
CYP2d6-inh 0.027
CYP2d6-sub 0.518
CYP3a4-inh 0.032
CYP3a4-sub 0.198
CL 4.42
T12 0.289
hERG 0.031
Ames 0.6
ROA 0.333
SkinSen 0.059
Carcinogencity 0.926
EI 0.013
Respiratory 0.038
NR-Aromatase 0.537
Antiviral No
Prediction 0.929863