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

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Chemoinformaics analysis of Depressoside


Physiochemical Properties
Molecular Weight 782.701 nRot 10
Heavy Atom Molecular Weight 740.365 nRig 36
Exact Molecular Weight 782.227 nRing 6
Solubility: LogS -2.055 nHRing 3
Solubility: LogP 0.907 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 97 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 55 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 35 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 20 No. of Arom Bond 12
nHA 20 APOL 102.495
nHD 11 BPOL 56.0227
Medicinal Chemistry Properties
QED 0.069
Synth 5.554
Natural Product Likeliness 1.52
NR-PPAR-gamma 0.077
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.93
HIA 0.955
CACO-2 -6.827
Distribution
MDCK 0.0000799
BBB 0.113
PPB 0.884516
VDSS 0.485
Metabolism
FU 0.160886
CYP1A2-inh 0.021
CYP1A2-sub 0.01
CYP2c19-inh 0.019
CYP2c19-sub 0.055
CYP2c9-inh 0.015
CYP2c9-sub 0.066
CYP2d6-inh 0.051
CYP2d6-sub 0.105
CYP3a4-inh 0.016
CYP3a4-sub 0.038
Excretion
CL 1.129
T12 0.934
Toxicity
hERG 0.127
Ames 0.142
ROA 0.012
SkinSen 0.942
Carcinogencity 0.503
EI 0.186
Respiratory 0.137
NR-Aromatase 0.186
Antiviral Prediction
Antiviral Yes
Prediction 0.805223
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