OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Chavicol Acetate


Physiochemical Properties
Molecular Weight 176.215 nRot 3
Heavy Atom Molecular Weight 164.119 nRig 8
Exact Molecular Weight 176.084 nRing 1
Solubility: LogS -3.069 nHRing 0
Solubility: LogP 2.475 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 27.9755
nHD 0 BPOL 14.6425
Medicinal Chemistry Properties
QED 0.401
Synth 1.877
Natural Product Likeliness 0.612
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.006
CACO-2 -4.387
Distribution
MDCK 0.0000293
BBB 0.946
PPB 0.843856
VDSS 0.559
Metabolism
FU 0.137213
CYP1A2-inh 0.9
CYP1A2-sub 0.178
CYP2c19-inh 0.774
CYP2c19-sub 0.362
CYP2c9-inh 0.354
CYP2c9-sub 0.835
CYP2d6-inh 0.056
CYP2d6-sub 0.798
CYP3a4-inh 0.156
CYP3a4-sub 0.299
Excretion
CL 5.359
T12 0.745
Toxicity
hERG 0.019
Ames 0.305
ROA 0.035
SkinSen 0.945
Carcinogencity 0.824
EI 0.951
Respiratory 0.513
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.753407
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