Chemoinformaics analysis of (S)-4-(p-Tolyl)valeraldehyde


Molecular Weight 176.259 nRot 4
Heavy Atom Molecular Weight 160.131 nRig 7
Exact Molecular Weight 176.12 nRing 1
Solubility: LogS -3.125 nHRing 0
Solubility: LogP 2.957 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
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 12 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 31.5107
nHD 0 BPOL 16.9193
QED 0.644
Synth 2.439
Natural Product Likeliness 0.626
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.038
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.475
MDCK 0.0000183
BBB 0.955
PPB 0.567609
VDSS 2.804
FU 0.266555
CYP1A2-inh 0.844
CYP1A2-sub 0.944
CYP2c19-inh 0.709
CYP2c19-sub 0.845
CYP2c9-inh 0.286
CYP2c9-sub 0.767
CYP2d6-inh 0.489
CYP2d6-sub 0.871
CYP3a4-inh 0.228
CYP3a4-sub 0.466
CL 6.558
T12 0.283
hERG 0.088
Ames 0.534
ROA 0.032
SkinSen 0.96
Carcinogencity 0.652
EI 0.991
Respiratory 0.864
NR-Aromatase 0.015
Antiviral No
Prediction 0.666128