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

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Chemoinformaics analysis of HOOKERIANAMIDE C


Physiochemical Properties
Molecular Weight 486.741 nRot 5
Heavy Atom Molecular Weight 436.341 nRig 23
Exact Molecular Weight 486.382 nRing 4
Solubility: LogS -4.872 nHRing 0
Solubility: LogP 6.408 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 88.0456
nHD 1 BPOL 55.9123
Medicinal Chemistry Properties
QED 0.407
Synth 4.799
Natural Product Likeliness 1.979
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.955
HIA 0.011
CACO-2 -4.862
Distribution
MDCK 0.0000159
BBB 0.176
PPB 0.593257
VDSS 1.262
Metabolism
FU 0.273788
CYP1A2-inh 0.047
CYP1A2-sub 0.134
CYP2c19-inh 0.153
CYP2c19-sub 0.917
CYP2c9-inh 0.294
CYP2c9-sub 0.042
CYP2d6-inh 0.498
CYP2d6-sub 0.854
CYP3a4-inh 0.84
CYP3a4-sub 0.797
Excretion
CL 8.877
T12 0.182
Toxicity
hERG 0.902
Ames 0.104
ROA 0.94
SkinSen 0.97
Carcinogencity 0.434
EI 0.107
Respiratory 0.949
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.604569
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