Chemoinformaics analysis of Cinnamyl butyrate


Molecular Weight 204.269 nRot 5
Heavy Atom Molecular Weight 188.141 nRig 8
Exact Molecular Weight 204.115 nRing 1
Solubility: LogS -3.547 nHRing 0
Solubility: LogP 3.141 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 2 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 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 33.9827
nHD 0 BPOL 18.6553
QED 0.689
Synth 1.908
Natural Product Likeliness 0.491
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.158
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.539
MDCK 0.0000329
BBB 0.782
PPB 0.944469
VDSS 0.608
FU 0.0529377
CYP1A2-inh 0.994
CYP1A2-sub 0.577
CYP2c19-inh 0.939
CYP2c19-sub 0.291
CYP2c9-inh 0.548
CYP2c9-sub 0.893
CYP2d6-inh 0.152
CYP2d6-sub 0.541
CYP3a4-inh 0.199
CYP3a4-sub 0.307
CL 10.833
T12 0.858
hERG 0.091
Ames 0.048
ROA 0.089
SkinSen 0.939
Carcinogencity 0.613
EI 0.978
Respiratory 0.118
NR-Aromatase 0.024
Antiviral No
Prediction 0.582487