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

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Chemoinformaics analysis of 24-ETHYLLATHOSTEROL


Physiochemical Properties
Molecular Weight 414.718 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 20
Exact Molecular Weight 414.386 nRing 4
Solubility: LogS -7.163 nHRing 0
Solubility: LogP 7.452 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 80 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 50 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 82.5716
nHD 1 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.436
Synth 4.551
Natural Product Likeliness 2.729
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.035
Pgp-sub 0
HIA 0.006
CACO-2 -4.7
Distribution
MDCK 0.00000829
BBB 0.933
PPB 0.988963
VDSS 1.477
Metabolism
FU 0.0101574
CYP1A2-inh 0.051
CYP1A2-sub 0.523
CYP2c19-inh 0.08
CYP2c19-sub 0.936
CYP2c9-inh 0.115
CYP2c9-sub 0.244
CYP2d6-inh 0.006
CYP2d6-sub 0.501
CYP3a4-inh 0.274
CYP3a4-sub 0.645
Excretion
CL 17.218
T12 0.01
Toxicity
hERG 0.014
Ames 0.015
ROA 0.031
SkinSen 0.044
Carcinogencity 0.026
EI 0.015
Respiratory 0.66
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.6863
OSADHI

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