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

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Chemoinformaics analysis of Icariside D1


Physiochemical Properties
Molecular Weight 416.423 nRot 8
Heavy Atom Molecular Weight 388.199 nRig 17
Exact Molecular Weight 416.168 nRing 3
Solubility: LogS -0.768 nHRing 2
Solubility: LogP -1.117 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 58.4202
nHD 6 BPOL 35.0338
Medicinal Chemistry Properties
QED 0.268
Synth 4.232
Natural Product Likeliness 2.134
NR-PPAR-gamma 0.04
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.133
HIA 0.983
CACO-2 -5.578
Distribution
MDCK 0.000239904
BBB 0.39
PPB 0.230944
VDSS 0.359
Metabolism
FU 0.520248
CYP1A2-inh 0.003
CYP1A2-sub 0.072
CYP2c19-inh 0.009
CYP2c19-sub 0.197
CYP2c9-inh 0.001
CYP2c9-sub 0.056
CYP2d6-inh 0.002
CYP2d6-sub 0.114
CYP3a4-inh 0.006
CYP3a4-sub 0.04
Excretion
CL 1.17
T12 0.415
Toxicity
hERG 0.109
Ames 0.144
ROA 0.047
SkinSen 0.067
Carcinogencity 0.048
EI 0.011
Respiratory 0.006
NR-Aromatase 0.689
Antiviral Prediction
Antiviral Yes
Prediction 0.609388
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