Chemoinformaics analysis of 3-PHENYLPROPYL (E)-3-PHENYLPROP-2-ENOATE


Molecular Weight 266.34 nRot 6
Heavy Atom Molecular Weight 248.196 nRig 3
Exact Molecular Weight 266.131 nRing 2
Solubility: LogS -6.618 nHRing 0
Solubility: LogP 8.971 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 43.6663
nHD 0 BPOL 20.6617
QED 0.199
Synth 2.509
Natural Product Likeliness 0.677
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0
HIA 0.004
CACO-2 -5.007
MDCK 0.0000192
BBB 0.003
PPB 1.02727
VDSS 1.228
FU 0.00198096
CYP1A2-inh 0.144
CYP1A2-sub 0.167
CYP2c19-inh 0.625
CYP2c19-sub 0.101
CYP2c9-inh 0.167
CYP2c9-sub 0.998
CYP2d6-inh 0.013
CYP2d6-sub 0.066
CYP3a4-inh 0.219
CYP3a4-sub 0.01
CL 2.845
T12 0.21
hERG 0.031
Ames 0.068
ROA 0.012
SkinSen 0.967
Carcinogencity 0.092
EI 0.912
Respiratory 0.859
NR-Aromatase 0.636
Antiviral No
Prediction 0.698138