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

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Chemoinformaics analysis of Furostanol


Physiochemical Properties
Molecular Weight 402.663 nRot 4
Heavy Atom Molecular Weight 356.295 nRig 24
Exact Molecular Weight 402.35 nRing 5
Solubility: LogS -6.801 nHRing 1
Solubility: LogP 6.361 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 77.3665
nHD 1 BPOL 47.8835
Medicinal Chemistry Properties
QED 0.585
Synth 4.665
Natural Product Likeliness 2.666
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.363
Pgp-sub 0
HIA 0.006
CACO-2 -4.817
Distribution
MDCK 0.0000162
BBB 0.719
PPB 0.985613
VDSS 1.474
Metabolism
FU 0.0146053
CYP1A2-inh 0.044
CYP1A2-sub 0.538
CYP2c19-inh 0.072
CYP2c19-sub 0.926
CYP2c9-inh 0.079
CYP2c9-sub 0.199
CYP2d6-inh 0.001
CYP2d6-sub 0.682
CYP3a4-inh 0.125
CYP3a4-sub 0.443
Excretion
CL 20.031
T12 0.022
Toxicity
hERG 0.058
Ames 0.066
ROA 0.236
SkinSen 0.937
Carcinogencity 0.019
EI 0.021
Respiratory 0.591
NR-Aromatase 0.289
Antiviral Prediction
Antiviral No
Prediction 0.675884
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