Chemoinformaics analysis of 2-(5-METHYL-2-PROPAN-2-YLCYCLOHEXYL)-4-PROP-2-ENYLPHENOL


Molecular Weight 272.432 nRot 4
Heavy Atom Molecular Weight 244.208 nRig 13
Exact Molecular Weight 272.214 nRing 2
Solubility: LogS -6.327 nHRing 0
Solubility: LogP 5.718 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 51.2022
nHD 1 BPOL 28.0898
QED 0.738
Synth 3.495
Natural Product Likeliness 1.288
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.183
Pgp-sub 0
HIA 0.004
CACO-2 -4.472
MDCK 0.0000178
BBB 0.387
PPB 0.994994
VDSS 1.818
FU 0.00842038
CYP1A2-inh 0.343
CYP1A2-sub 0.769
CYP2c19-inh 0.83
CYP2c19-sub 0.895
CYP2c9-inh 0.549
CYP2c9-sub 0.968
CYP2d6-inh 0.255
CYP2d6-sub 0.891
CYP3a4-inh 0.545
CYP3a4-sub 0.645
CL 12.933
T12 0.137
hERG 0.023
Ames 0.033
ROA 0.112
SkinSen 0.657
Carcinogencity 0.163
EI 0.556
Respiratory 0.24
NR-Aromatase 0.01
Antiviral No
Prediction 0.657269