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

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Chemoinformaics analysis of Betulin caffeate


Physiochemical Properties
Molecular Weight 604.872 nRot 5
Heavy Atom Molecular Weight 548.424 nRig 34
Exact Molecular Weight 604.413 nRing 6
Solubility: LogS -5.16 nHRing 0
Solubility: LogP 7.333 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 100 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 106.48
nHD 3 BPOL 58.7836
Medicinal Chemistry Properties
QED 0.135
Synth 4.982
Natural Product Likeliness 2.761
NR-PPAR-gamma 0.784
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.218
Pgp-sub 0.001
HIA 0.005
CACO-2 -5.278
Distribution
MDCK 0.0000251
BBB 0.086
PPB 1.0039
VDSS 1.036
Metabolism
FU 0.0248434
CYP1A2-inh 0.066
CYP1A2-sub 0.312
CYP2c19-inh 0.158
CYP2c19-sub 0.702
CYP2c9-inh 0.12
CYP2c9-sub 0.942
CYP2d6-inh 0.663
CYP2d6-sub 0.896
CYP3a4-inh 0.389
CYP3a4-sub 0.468
Excretion
CL 4.163
T12 0.244
Toxicity
hERG 0.311
Ames 0.004
ROA 0.03
SkinSen 0.959
Carcinogencity 0.007
EI 0.431
Respiratory 0.87
NR-Aromatase 0.363
Antiviral Prediction
Antiviral Yes
Prediction 0.832368
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