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

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Chemoinformaics analysis of Alisol W


Physiochemical Properties
Molecular Weight 490.725 nRot 5
Heavy Atom Molecular Weight 440.325 nRig 21
Exact Molecular Weight 490.366 nRing 4
Solubility: LogS -3.966 nHRing 0
Solubility: LogP 3.452 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 87.4497
nHD 4 BPOL 51.0284
Medicinal Chemistry Properties
QED 0.415
Synth 5.137
Natural Product Likeliness 3.282
NR-PPAR-gamma 0.052
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.811
Pgp-sub 0.023
HIA 0.043
CACO-2 -4.927
Distribution
MDCK 0.0000131
BBB 0.953
PPB 0.934209
VDSS 0.987
Metabolism
FU 0.0371299
CYP1A2-inh 0.002
CYP1A2-sub 0.371
CYP2c19-inh 0.012
CYP2c19-sub 0.95
CYP2c9-inh 0.067
CYP2c9-sub 0.777
CYP2d6-inh 0.003
CYP2d6-sub 0.288
CYP3a4-inh 0.243
CYP3a4-sub 0.487
Excretion
CL 8.612
T12 0.122
Toxicity
hERG 0.002
Ames 0.039
ROA 0.149
SkinSen 0.007
Carcinogencity 0.04
EI 0.008
Respiratory 0.936
NR-Aromatase 0.737
Antiviral Prediction
Antiviral No
Prediction 0.506113
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