Chemoinformaics analysis of CINNAMYL 2-METHYLCROTONATE


Molecular Weight 216.28 nRot 4
Heavy Atom Molecular Weight 200.152 nRig 9
Exact Molecular Weight 216.115 nRing 1
Solubility: LogS -3.021 nHRing 0
Solubility: LogP 3.372 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 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 14 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 35.6527
nHD 0 BPOL 18.6553
QED 0.57
Synth 2.262
Natural Product Likeliness 1.328
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.897
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.438
MDCK 0.0000275
BBB 0.255
PPB 0.953436
VDSS 1.368
FU 0.0358325
CYP1A2-inh 0.989
CYP1A2-sub 0.866
CYP2c19-inh 0.957
CYP2c19-sub 0.399
CYP2c9-inh 0.836
CYP2c9-sub 0.489
CYP2d6-inh 0.618
CYP2d6-sub 0.497
CYP3a4-inh 0.456
CYP3a4-sub 0.328
CL 10.787
T12 0.824
hERG 0.047
Ames 0.076
ROA 0.104
SkinSen 0.968
Carcinogencity 0.295
EI 0.976
Respiratory 0.68
NR-Aromatase 0.037
Antiviral No
Prediction 0.55679