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

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Chemoinformaics analysis of Hemidesminine


Physiochemical Properties
Molecular Weight 426.421 nRot 6
Heavy Atom Molecular Weight 404.245 nRig 24
Exact Molecular Weight 426.131 nRing 4
Solubility: LogS -4.418 nHRing 2
Solubility: LogP 1.935 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 59.4954
nHD 1 BPOL 33.3546
Medicinal Chemistry Properties
QED 0.474
Synth 3.67
Natural Product Likeliness 1.301
NR-PPAR-gamma 0.047
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.988
Pgp-sub 0.002
HIA 0.036
CACO-2 -4.832
Distribution
MDCK 0.000039
BBB 0.019
PPB 0.837814
VDSS 0.413
Metabolism
FU 0.159158
CYP1A2-inh 0.06
CYP1A2-sub 0.94
CYP2c19-inh 0.449
CYP2c19-sub 0.631
CYP2c9-inh 0.495
CYP2c9-sub 0.761
CYP2d6-inh 0.12
CYP2d6-sub 0.898
CYP3a4-inh 0.838
CYP3a4-sub 0.832
Excretion
CL 4.928
T12 0.412
Toxicity
hERG 0.053
Ames 0.177
ROA 0.402
SkinSen 0.078
Carcinogencity 0.14
EI 0.023
Respiratory 0.071
NR-Aromatase 0.696
Antiviral Prediction
Antiviral Yes
Prediction 0.866485
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