Chemoinformaics analysis of (3R)-3alpha-Hydroxy-4beta-isopropylcyclohexene-1-carbaldehyde


Molecular Weight 288.431 nRot 7
Heavy Atom Molecular Weight 260.207 nRig 46
Exact Molecular Weight 288.209 nRing 1
Solubility: LogS -6.844 nHRing 0
Solubility: LogP 6.227 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 52.0042
nHD 0 BPOL 30.6938
QED 0.198
Synth 5.97
Natural Product Likeliness 1.827
NR-PPAR-gamma 0.009
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.987
Pgp-sub 0.093
HIA 0.01
CACO-2 -5.309
MDCK 0.0000279
BBB 0.027
PPB 0.887201
VDSS 0.515
FU 0.0703295
CYP1A2-inh 0.061
CYP1A2-sub 0.935
CYP2c19-inh 0.747
CYP2c19-sub 0.945
CYP2c9-inh 0.339
CYP2c9-sub 0.917
CYP2d6-inh 0.012
CYP2d6-sub 0.935
CYP3a4-inh 0.751
CYP3a4-sub 0.955
CL 9.065
T12 0.104
hERG 0.969
Ames 0.187
ROA 0.576
SkinSen 0.845
Carcinogencity 0.139
EI 0.007
Respiratory 0.799
NR-Aromatase 0.34
Antiviral Yes
Prediction 0.742587