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

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Chemoinformaics analysis of Amygdalin


Physiochemical Properties
Molecular Weight 457.432 nRot 7
Heavy Atom Molecular Weight 430.216 nRig 19
Exact Molecular Weight 457.158 nRing 3
Solubility: LogS -0.663 nHRing 2
Solubility: LogP -1.827 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 12 APOL 61.3254
nHD 7 BPOL 34.6006
Medicinal Chemistry Properties
QED 0.218
Synth 4.512
Natural Product Likeliness 1.212
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.017
Pgp-sub 0.645
HIA 0.986
CACO-2 -5.686
Distribution
MDCK 0.000198965
BBB 0.35
PPB 0.141419
VDSS 0.283
Metabolism
FU 0.659045
CYP1A2-inh 0.001
CYP1A2-sub 0.019
CYP2c19-inh 0.007
CYP2c19-sub 0.055
CYP2c9-inh 0
CYP2c9-sub 0.099
CYP2d6-inh 0.001
CYP2d6-sub 0.094
CYP3a4-inh 0.003
CYP3a4-sub 0.009
Excretion
CL 1.23
T12 0.54
Toxicity
hERG 0.005
Ames 0.453
ROA 0.138
SkinSen 0.097
Carcinogencity 0.113
EI 0.009
Respiratory 0.939
NR-Aromatase 0.036
Antiviral Prediction
Antiviral Yes
Prediction 0.557565
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