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

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Chemoinformaics analysis of (-)-Glycinol


Physiochemical Properties
Molecular Weight 272.256 nRot 0
Heavy Atom Molecular Weight 260.16 nRig 20
Exact Molecular Weight 272.068 nRing 4
Solubility: LogS -3.652 nHRing 2
Solubility: LogP 2.168 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 37.0615
nHD 3 BPOL 15.5105
Medicinal Chemistry Properties
QED 0.681
Synth 3.549
Natural Product Likeliness 2.237
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.216
HIA 0.006
CACO-2 -4.947
Distribution
MDCK 0.00000887
BBB 0.03
PPB 0.906923
VDSS 2.051
Metabolism
FU 0.0885038
CYP1A2-inh 0.92
CYP1A2-sub 0.654
CYP2c19-inh 0.582
CYP2c19-sub 0.146
CYP2c9-inh 0.385
CYP2c9-sub 0.944
CYP2d6-inh 0.613
CYP2d6-sub 0.9
CYP3a4-inh 0.765
CYP3a4-sub 0.429
Excretion
CL 15.367
T12 0.468
Toxicity
hERG 0.021
Ames 0.927
ROA 0.422
SkinSen 0.765
Carcinogencity 0.939
EI 0.929
Respiratory 0.668
NR-Aromatase 0.926
Antiviral Prediction
Antiviral Yes
Prediction 0.829069
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