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

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Chemoinformaics analysis of Cynaratriol


Physiochemical Properties
Molecular Weight 282.336 nRot 1
Heavy Atom Molecular Weight 260.16 nRig 17
Exact Molecular Weight 282.147 nRing 3
Solubility: LogS -2.584 nHRing 1
Solubility: LogP 0.718 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 43.7294
nHD 3 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.473
Synth 5.09
Natural Product Likeliness 3.35
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.037
HIA 0.036
CACO-2 -5.213
Distribution
MDCK 0.000199352
BBB 0.848
PPB 0.514046
VDSS 0.627
Metabolism
FU 0.514665
CYP1A2-inh 0.054
CYP1A2-sub 0.311
CYP2c19-inh 0.013
CYP2c19-sub 0.781
CYP2c9-inh 0.005
CYP2c9-sub 0.078
CYP2d6-inh 0.002
CYP2d6-sub 0.14
CYP3a4-inh 0.034
CYP3a4-sub 0.239
Excretion
CL 5.015
T12 0.772
Toxicity
hERG 0.043
Ames 0.027
ROA 0.256
SkinSen 0.121
Carcinogencity 0.103
EI 0.092
Respiratory 0.172
NR-Aromatase 0.854
Antiviral Prediction
Antiviral Yes
Prediction 0.777478
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