Chemoinformaics analysis of 4-isopropylbenzaldehyde


Molecular Weight 148.205 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 148.089 nRing 1
Solubility: LogS -2.949 nHRing 0
Solubility: LogP 2.887 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 25.5035
nHD 0 BPOL 12.9065
QED 0.589
Synth 1.678
Natural Product Likeliness -0.05
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.004
CACO-2 -4.363
MDCK 0.0000248
BBB 0.966
PPB 0.886448
VDSS 1.177
FU 0.1092
CYP1A2-inh 0.966
CYP1A2-sub 0.52
CYP2c19-inh 0.582
CYP2c19-sub 0.513
CYP2c9-inh 0.287
CYP2c9-sub 0.621
CYP2d6-inh 0.078
CYP2d6-sub 0.304
CYP3a4-inh 0.04
CYP3a4-sub 0.416
CL 2.727
T12 0.345
hERG 0.029
Ames 0.023
ROA 0.024
SkinSen 0.153
Carcinogencity 0.248
EI 0.994
Respiratory 0.961
NR-Aromatase 0.004
Antiviral No
Prediction 0.899244