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

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Chemoinformaics analysis of 28-Isofucosterol


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 -6.887 nHRing 0
Solubility: LogP 7.447 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 0.454
Synth 4.494
Natural Product Likeliness 2.897
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.679
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.624
Distribution
MDCK 0.00000906
BBB 0.818
PPB 0.986448
VDSS 2.784
Metabolism
FU 0.0177687
CYP1A2-inh 0.058
CYP1A2-sub 0.436
CYP2c19-inh 0.082
CYP2c19-sub 0.95
CYP2c9-inh 0.122
CYP2c9-sub 0.457
CYP2d6-inh 0.024
CYP2d6-sub 0.535
CYP3a4-inh 0.245
CYP3a4-sub 0.578
Excretion
CL 13.304
T12 0.016
Toxicity
hERG 0.011
Ames 0.023
ROA 0.022
SkinSen 0.022
Carcinogencity 0.119
EI 0.009
Respiratory 0.447
NR-Aromatase 0.028
Antiviral Prediction
Antiviral No
Prediction 0.6863
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