Chemoinformaics analysis of 4-ISOPROPYLSALICYLALDEHYDE


Molecular Weight 164.204 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -2.842 nHRing 0
Solubility: LogP 3.018 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 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 2 No. of Arom Bond 6
nHA 2 APOL 26.3055
nHD 1 BPOL 12.9065
QED 0.681
Synth 2.129
Natural Product Likeliness 0.586
NR-PPAR-gamma 0.274
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.015
HIA 0.004
CACO-2 -4.437
MDCK 0.0000195
BBB 0.878
PPB 0.882142
VDSS 1.207
FU 0.0967917
CYP1A2-inh 0.947
CYP1A2-sub 0.739
CYP2c19-inh 0.439
CYP2c19-sub 0.474
CYP2c9-inh 0.397
CYP2c9-sub 0.87
CYP2d6-inh 0.339
CYP2d6-sub 0.535
CYP3a4-inh 0.162
CYP3a4-sub 0.291
CL 3.374
T12 0.608
hERG 0.011
Ames 0.188
ROA 0.054
SkinSen 0.321
Carcinogencity 0.414
EI 0.991
Respiratory 0.96
NR-Aromatase 0.01
Antiviral No
Prediction 0.886062