Chemoinformaics analysis of (7Z,10Z)-HEXADECADIENAL


Molecular Weight 236.399 nRot 12
Heavy Atom Molecular Weight 208.175 nRig 3
Exact Molecular Weight 236.214 nRing 0
Solubility: LogS -4.811 nHRing 0
Solubility: LogP 5.566 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 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 28 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 46.1922
nHD 0 BPOL 28.9578
QED 0.258
Synth 2.584
Natural Product Likeliness 1.679
NR-PPAR-gamma 0.097
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.233
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.698
MDCK 0.0000166
BBB 0.99
PPB 0.908712
VDSS 2.722
FU 0.041697
CYP1A2-inh 0.768
CYP1A2-sub 0.421
CYP2c19-inh 0.523
CYP2c19-sub 0.487
CYP2c9-inh 0.276
CYP2c9-sub 0.93
CYP2d6-inh 0.271
CYP2d6-sub 0.733
CYP3a4-inh 0.541
CYP3a4-sub 0.136
CL 2.715
T12 0.308
hERG 0.169
Ames 0.723
ROA 0.508
SkinSen 0.99
Carcinogencity 0.607
EI 0.975
Respiratory 0.964
NR-Aromatase 0.67
Antiviral Yes
Prediction 0.772702