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

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Chemoinformaics analysis of dihydrobuddledin A


Physiochemical Properties
Molecular Weight 278.392 nRot 1
Heavy Atom Molecular Weight 252.184 nRig 15
Exact Molecular Weight 278.188 nRing 2
Solubility: LogS -3.015 nHRing 0
Solubility: LogP 3.537 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 48.1326
nHD 0 BPOL 29.5554
Medicinal Chemistry Properties
QED 0.544
Synth 4.608
Natural Product Likeliness 2.885
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.012
CACO-2 -4.597
Distribution
MDCK 0.0000229
BBB 0.923
PPB 0.710551
VDSS 1.129
Metabolism
FU 0.399465
CYP1A2-inh 0.058
CYP1A2-sub 0.128
CYP2c19-inh 0.054
CYP2c19-sub 0.826
CYP2c9-inh 0.182
CYP2c9-sub 0.516
CYP2d6-inh 0.011
CYP2d6-sub 0.678
CYP3a4-inh 0.136
CYP3a4-sub 0.382
Excretion
CL 7.166
T12 0.182
Toxicity
hERG 0.011
Ames 0.026
ROA 0.922
SkinSen 0.06
Carcinogencity 0.084
EI 0.364
Respiratory 0.147
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.681704
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