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

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Chemoinformaics analysis of A-SPINASTEROL


Physiochemical Properties
Molecular Weight 412.702 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.895 nHRing 0
Solubility: LogP 7.492 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 81.2381
nHD 1 BPOL 48.1539
Medicinal Chemistry Properties
QED 0.457
Synth 4.733
Natural Product Likeliness 2.85
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.228
Pgp-sub 0.873
HIA 0.022
CACO-2 -4.593
Distribution
MDCK 0.0000644
BBB 0.007
PPB 0.888364
VDSS 1.31
Metabolism
FU 0.00942265
CYP1A2-inh 0.097
CYP1A2-sub 0.342
CYP2c19-inh 0.153
CYP2c19-sub 0.903
CYP2c9-inh 0.344
CYP2c9-sub 0.056
CYP2d6-inh 0.05
CYP2d6-sub 0.537
CYP3a4-inh 0.889
CYP3a4-sub 0.722
Excretion
CL 4.308
T12 0.045
Toxicity
hERG 0.059
Ames 0.002
ROA 0.315
SkinSen 0.459
Carcinogencity 0.015
EI 0.13
Respiratory 0.691
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.70888
OSADHI

A database of all the medicinal plants having PAN India presence.
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