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

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Chemoinformaics analysis of Aloenin B


Physiochemical Properties
Molecular Weight 718.661 nRot 11
Heavy Atom Molecular Weight 680.357 nRig 33
Exact Molecular Weight 718.211 nRing 5
Solubility: LogS -2.533 nHRing 3
Solubility: LogP 0.156 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 89 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 51 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 34 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 17 No. of Arom Bond 18
nHA 17 APOL 95.7521
nHD 8 BPOL 52.0099
Medicinal Chemistry Properties
QED 0.087
Synth 4.997
Natural Product Likeliness 1.54
NR-PPAR-gamma 0.885
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.996
HIA 0.984
CACO-2 -6.287
Distribution
MDCK 0.000105406
BBB 0.361
PPB 0.731692
VDSS 0.502
Metabolism
FU 0.105196
CYP1A2-inh 0.022
CYP1A2-sub 0.032
CYP2c19-inh 0.009
CYP2c19-sub 0.065
CYP2c9-inh 0.002
CYP2c9-sub 0.385
CYP2d6-inh 0.017
CYP2d6-sub 0.23
CYP3a4-inh 0.033
CYP3a4-sub 0.047
Excretion
CL 1.642
T12 0.257
Toxicity
hERG 0.156
Ames 0.067
ROA 0.03
SkinSen 0.018
Carcinogencity 0.108
EI 0.005
Respiratory 0.009
NR-Aromatase 0.839
Antiviral Prediction
Antiviral Yes
Prediction 0.790101
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