Chemoinformaics analysis of 2-Pentenal, 4-methyl-


Molecular Weight 98.145 nRot 2
Heavy Atom Molecular Weight 88.065 nRig 2
Exact Molecular Weight 98.0732 nRing 0
Solubility: LogS -1.363 nHRing 0
Solubility: LogP 1.56 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 17.4899
nHD 0 BPOL 10.9001
QED 0.377
Synth 3.132
Natural Product Likeliness 2.291
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.005
CACO-2 -4.23
MDCK 0.0000305
BBB 0.998
PPB 0.520271
VDSS 1.353
FU 0.452339
CYP1A2-inh 0.379
CYP1A2-sub 0.225
CYP2c19-inh 0.05
CYP2c19-sub 0.873
CYP2c9-inh 0.021
CYP2c9-sub 0.533
CYP2d6-inh 0.008
CYP2d6-sub 0.599
CYP3a4-inh 0.02
CYP3a4-sub 0.294
CL 6.695
T12 0.712
hERG 0.014
Ames 0.841
ROA 0.92
SkinSen 0.93
Carcinogencity 0.884
EI 0.994
Respiratory 0.964
NR-Aromatase 0.003
Antiviral No
Prediction 0.952376