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Chemoinformaics analysis of Cinnzeylanol


Physiochemical Properties
Molecular Weight 384.469 nRot 1
Heavy Atom Molecular Weight 352.213 nRig 19
Exact Molecular Weight 384.215 nRing 6
Solubility: LogS -3.04 nHRing 2
Solubility: LogP 1.108 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 59 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 4
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 60.3514
nHD 6 BPOL 33.8386
Medicinal Chemistry Properties
QED 0.364
Synth 7.315
Natural Product Likeliness 2.946
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.663
HIA 0.852
CACO-2 -5.972
Distribution
MDCK 0.0000227
BBB 0.96
PPB 0.502527
VDSS 0.67
Metabolism
FU 0.402227
CYP1A2-inh 0.002
CYP1A2-sub 0.993
CYP2c19-inh 0.017
CYP2c19-sub 0.802
CYP2c9-inh 0.063
CYP2c9-sub 0.021
CYP2d6-inh 0
CYP2d6-sub 0.089
CYP3a4-inh 0.054
CYP3a4-sub 0.895
Excretion
CL 2.512
T12 0.009
Toxicity
hERG 0.04
Ames 0.668
ROA 0.478
SkinSen 0.946
Carcinogencity 0.983
EI 0.013
Respiratory 0.976
NR-Aromatase 0.991
Antiviral Prediction
Antiviral Yes
Prediction 0.636227
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