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

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Chemoinformaics analysis of ALBANOL-B


Physiochemical Properties
Molecular Weight 558.542 nRot 2
Heavy Atom Molecular Weight 536.366 nRig 41
Exact Molecular Weight 558.131 nRing 8
Solubility: LogS -3.965 nHRing 3
Solubility: LogP 6.464 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 5
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 33
No. of Oxygen atom 8 No. of Arom Bond 34
nHA 8 APOL 77.8654
nHD 5 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.15
Synth 3.746
Natural Product Likeliness 1.231
NR-PPAR-gamma 0.839
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.131
Pgp-sub 0.004
HIA 0.069
CACO-2 -5.268
Distribution
MDCK 0.0000101
BBB 0.003
PPB 0.993183
VDSS 0.535
Metabolism
FU 0.00722184
CYP1A2-inh 0.708
CYP1A2-sub 0.139
CYP2c19-inh 0.958
CYP2c19-sub 0.045
CYP2c9-inh 0.648
CYP2c9-sub 0.935
CYP2d6-inh 0.657
CYP2d6-sub 0.898
CYP3a4-inh 0.626
CYP3a4-sub 0.165
Excretion
CL 3.695
T12 0.577
Toxicity
hERG 0.111
Ames 0.805
ROA 0.43
SkinSen 0.926
Carcinogencity 0.924
EI 0.899
Respiratory 0.26
NR-Aromatase 0.978
Antiviral Prediction
Antiviral Yes
Prediction 0.775081
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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