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

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Chemoinformaics analysis of Alisol B


Physiochemical Properties
Molecular Weight 472.71 nRot 4
Heavy Atom Molecular Weight 424.326 nRig 1
Exact Molecular Weight 472.355 nRing 5
Solubility: LogS -7.129 nHRing 1
Solubility: LogP 8.976 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 85.3141
nHD 2 BPOL 50.7579
Medicinal Chemistry Properties
QED 0.189
Synth 2.039
Natural Product Likeliness 0.203
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.995
Distribution
MDCK 0.00000847
BBB 0.146
PPB 0.974699
VDSS 2.945
Metabolism
FU 0.0179852
CYP1A2-inh 0.285
CYP1A2-sub 0.173
CYP2c19-inh 0.429
CYP2c19-sub 0.065
CYP2c9-inh 0.115
CYP2c9-sub 0.932
CYP2d6-inh 0.543
CYP2d6-sub 0.086
CYP3a4-inh 0.412
CYP3a4-sub 0.075
Excretion
CL 4.241
T12 0.076
Toxicity
hERG 0.16
Ames 0.01
ROA 0.021
SkinSen 0.964
Carcinogencity 0.079
EI 0.946
Respiratory 0.288
NR-Aromatase 0.03
Antiviral Prediction
Antiviral No
Prediction 0.596282
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