Chemoinformaics analysis of (Z)-HEXADEC-7-ENAL


Molecular Weight 238.415 nRot 13
Heavy Atom Molecular Weight 208.175 nRig 1
Exact Molecular Weight 238.23 nRing 0
Solubility: LogS 0.427 nHRing 0
Solubility: LogP 0.551 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 47.5258
nHD 0 BPOL 30.9642
QED 0.59
Synth 3.136
Natural Product Likeliness 1.054
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.132
HIA 0.008
CACO-2 -4.25
MDCK 0.0000269
BBB 0.555
PPB 0.272536
VDSS 0.715
FU 0.72915
CYP1A2-inh 0.05
CYP1A2-sub 0.439
CYP2c19-inh 0.021
CYP2c19-sub 0.648
CYP2c9-inh 0.005
CYP2c9-sub 0.466
CYP2d6-inh 0.005
CYP2d6-sub 0.409
CYP3a4-inh 0.005
CYP3a4-sub 0.216
CL 7.207
T12 0.914
hERG 0.013
Ames 0.137
ROA 0.098
SkinSen 0.093
Carcinogencity 0.029
EI 0.811
Respiratory 0.117
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.743527