Chemoinformaics analysis of 4-PROPAN-2-YLCYCLOHEX-3-ENE-1-CARBALDEHYDE


Molecular Weight 152.237 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 26
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -4.832 nHRing 0
Solubility: LogP 6.362 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 0 BPOL 16.9193
QED 0.424
Synth 4.91
Natural Product Likeliness 2.971
NR-PPAR-gamma 0.103
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0
HIA 0.019
CACO-2 -4.98
MDCK 0.00000781
BBB 0.766
PPB 0.976163
VDSS 1.309
FU 0.0236454
CYP1A2-inh 0.012
CYP1A2-sub 0.259
CYP2c19-inh 0.044
CYP2c19-sub 0.94
CYP2c9-inh 0.108
CYP2c9-sub 0.311
CYP2d6-inh 0.038
CYP2d6-sub 0.425
CYP3a4-inh 0.242
CYP3a4-sub 0.258
CL 10.052
T12 0.015
hERG 0.002
Ames 0.017
ROA 0.058
SkinSen 0.014
Carcinogencity 0.018
EI 0.718
Respiratory 0.947
NR-Aromatase 0.873
Antiviral No
Prediction 0.929863