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

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Chemoinformaics analysis of Acetyllithosenine


Physiochemical Properties
Molecular Weight 457.52 nRot 9
Heavy Atom Molecular Weight 422.24 nRig 12
Exact Molecular Weight 457.231 nRing 2
Solubility: LogS -1.618 nHRing 2
Solubility: LogP 0.677 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 10 APOL 68.3958
nHD 3 BPOL 44.6342
Medicinal Chemistry Properties
QED 0.247
Synth 4.617
Natural Product Likeliness 1.815
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.006
HIA 0.029
CACO-2 -5.054
Distribution
MDCK 0.000082
BBB 0.105
PPB 0.262315
VDSS 0.534
Metabolism
FU 0.660784
CYP1A2-inh 0.016
CYP1A2-sub 0.036
CYP2c19-inh 0.02
CYP2c19-sub 0.081
CYP2c9-inh 0.008
CYP2c9-sub 0.078
CYP2d6-inh 0.131
CYP2d6-sub 0.113
CYP3a4-inh 0.055
CYP3a4-sub 0.278
Excretion
CL 2.711
T12 0.804
Toxicity
hERG 0.006
Ames 0.565
ROA 0.015
SkinSen 0.057
Carcinogencity 0.969
EI 0.022
Respiratory 0.274
NR-Aromatase 0.024
Antiviral Prediction
Antiviral Yes
Prediction 0.749304
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A database of all the medicinal plants having PAN India presence.
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