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

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Chemoinformaics analysis of Irehdiamine A


Physiochemical Properties
Molecular Weight 316.533 nRot 1
Heavy Atom Molecular Weight 280.245 nRig 20
Exact Molecular Weight 316.288 nRing 4
Solubility: LogS -4.33 nHRing 0
Solubility: LogP 4.294 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 4
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 61.2745
nHD 2 BPOL 34.9755
Medicinal Chemistry Properties
QED 0.711
Synth 4.393
Natural Product Likeliness 2.71
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.561
Pgp-sub 0.702
HIA 0.146
CACO-2 -5.54
Distribution
MDCK 0.00000708
BBB 0.572
PPB 0.622232
VDSS 0.63
Metabolism
FU 0.221479
CYP1A2-inh 0.395
CYP1A2-sub 0.074
CYP2c19-inh 0.034
CYP2c19-sub 0.464
CYP2c9-inh 0.054
CYP2c9-sub 0.016
CYP2d6-inh 0.925
CYP2d6-sub 0.908
CYP3a4-inh 0.916
CYP3a4-sub 0.236
Excretion
CL 13.596
T12 0.023
Toxicity
hERG 0.978
Ames 0.053
ROA 0.762
SkinSen 0.958
Carcinogencity 0.662
EI 0.047
Respiratory 0.95
NR-Aromatase 0.131
Antiviral Prediction
Antiviral No
Prediction 0.604683
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