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

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Chemoinformaics analysis of ALBANOL-A


Physiochemical Properties
Molecular Weight 562.574 nRot 2
Heavy Atom Molecular Weight 536.366 nRig 41
Exact Molecular Weight 562.163 nRing 8
Solubility: LogS -2.515 nHRing 3
Solubility: LogP 6.325 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 27
No. of Oxygen atom 8 No. of Arom Bond 28
nHA 8 APOL 80.5326
nHD 5 BPOL 31.2914
Medicinal Chemistry Properties
QED 0.144
Synth 4.542
Natural Product Likeliness 1.82
NR-PPAR-gamma 0.604
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.085
Pgp-sub 0.003
HIA 0.505
CACO-2 -5.22
Distribution
MDCK 0.00000908
BBB 0
PPB 0.988422
VDSS 0.837
Metabolism
FU 0.010749
CYP1A2-inh 0.338
CYP1A2-sub 0.425
CYP2c19-inh 0.953
CYP2c19-sub 0.056
CYP2c9-inh 0.892
CYP2c9-sub 0.978
CYP2d6-inh 0.797
CYP2d6-sub 0.685
CYP3a4-inh 0.768
CYP3a4-sub 0.411
Excretion
CL 6.685
T12 0.183
Toxicity
hERG 0.077
Ames 0.555
ROA 0.919
SkinSen 0.896
Carcinogencity 0.803
EI 0.852
Respiratory 0.453
NR-Aromatase 0.977
Antiviral Prediction
Antiviral Yes
Prediction 0.851655
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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