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

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Chemoinformaics analysis of HydroxySitosterol


Physiochemical Properties
Molecular Weight 430.717 nRot 6
Heavy Atom Molecular Weight 380.317 nRig 20
Exact Molecular Weight 430.381 nRing 4
Solubility: LogS -5.489 nHRing 0
Solubility: LogP 6.225 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 2 APOL 83.3736
nHD 2 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.446
Synth 4.618
Natural Product Likeliness 2.854
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.475
Pgp-sub 0.009
HIA 0.007
CACO-2 -4.773
Distribution
MDCK 0.0000169
BBB 0.761
PPB 0.98616
VDSS 1.287
Metabolism
FU 0.0188082
CYP1A2-inh 0.033
CYP1A2-sub 0.61
CYP2c19-inh 0.055
CYP2c19-sub 0.957
CYP2c9-inh 0.101
CYP2c9-sub 0.504
CYP2d6-inh 0.002
CYP2d6-sub 0.554
CYP3a4-inh 0.172
CYP3a4-sub 0.777
Excretion
CL 13.518
T12 0.018
Toxicity
hERG 0.03
Ames 0.029
ROA 0.505
SkinSen 0.026
Carcinogencity 0.029
EI 0.007
Respiratory 0.808
NR-Aromatase 0.016
Antiviral Prediction
Antiviral No
Prediction 0.686287
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