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

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Chemoinformaics analysis of D-(+)-Cellobiose


Physiochemical Properties
Molecular Weight 342.297 nRot 4
Heavy Atom Molecular Weight 320.121 nRig 12
Exact Molecular Weight 342.116 nRing 2
Solubility: LogS 0.1 nHRing 2
Solubility: LogP -3.314 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 43.5314
nHD 8 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.243
Synth 4.282
Natural Product Likeliness 2.415
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.872
HIA 0.989
CACO-2 -5.918
Distribution
MDCK 0.000525294
BBB 0.425
PPB 0.140813
VDSS 0.294
Metabolism
FU 0.667785
CYP1A2-inh 0.001
CYP1A2-sub 0.015
CYP2c19-inh 0.004
CYP2c19-sub 0.061
CYP2c9-inh 0
CYP2c9-sub 0.072
CYP2d6-inh 0
CYP2d6-sub 0.094
CYP3a4-inh 0.003
CYP3a4-sub 0.002
Excretion
CL 1.209
T12 0.675
Toxicity
hERG 0.036
Ames 0.123
ROA 0.107
SkinSen 0.014
Carcinogencity 0.01
EI 0.008
Respiratory 0.014
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.775783
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