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

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Chemoinformaics analysis of Daphnorin


Physiochemical Properties
Molecular Weight 514.439 nRot 6
Heavy Atom Molecular Weight 492.263 nRig 30
Exact Molecular Weight 514.111 nRing 5
Solubility: LogS -3.723 nHRing 3
Solubility: LogP 0.091 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 20
No. of Oxygen atom 12 No. of Arom Bond 22
nHA 12 APOL 66.0434
nHD 4 BPOL 34.2226
Medicinal Chemistry Properties
QED 0.267
Synth 3.986
Natural Product Likeliness 1.277
NR-PPAR-gamma 0.236
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.946
HIA 0.697
CACO-2 -5.72
Distribution
MDCK 0.0000326
BBB 0.196
PPB 0.719672
VDSS 0.68
Metabolism
FU 0.172954
CYP1A2-inh 0.063
CYP1A2-sub 0.364
CYP2c19-inh 0.023
CYP2c19-sub 0.085
CYP2c9-inh 0.015
CYP2c9-sub 0.505
CYP2d6-inh 0.044
CYP2d6-sub 0.62
CYP3a4-inh 0.016
CYP3a4-sub 0.076
Excretion
CL 4.772
T12 0.366
Toxicity
hERG 0.039
Ames 0.092
ROA 0.412
SkinSen 0.05
Carcinogencity 0.913
EI 0.008
Respiratory 0.013
NR-Aromatase 0.766
Antiviral Prediction
Antiviral Yes
Prediction 0.768486
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