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

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Chemoinformaics analysis of Amarogentin


Physiochemical Properties
Molecular Weight 586.546 nRot 7
Heavy Atom Molecular Weight 556.306 nRig 32
Exact Molecular Weight 586.169 nRing 5
Solubility: LogS -3.182 nHRing 3
Solubility: LogP 2.099 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 13 No. of Arom Bond 12
nHA 13 APOL 78.8598
nHD 6 BPOL 40.5122
Medicinal Chemistry Properties
QED 0.199
Synth 4.908
Natural Product Likeliness 2.344
NR-PPAR-gamma 0.406
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.933
CACO-2 -6.191
Distribution
MDCK 0.0000316
BBB 0.071
PPB 0.910745
VDSS 0.681
Metabolism
FU 0.0675749
CYP1A2-inh 0.041
CYP1A2-sub 0.047
CYP2c19-inh 0.028
CYP2c19-sub 0.056
CYP2c9-inh 0.087
CYP2c9-sub 0.81
CYP2d6-inh 0.723
CYP2d6-sub 0.139
CYP3a4-inh 0.757
CYP3a4-sub 0.155
Excretion
CL 2.823
T12 0.538
Toxicity
hERG 0.138
Ames 0.139
ROA 0.347
SkinSen 0.044
Carcinogencity 0.752
EI 0.014
Respiratory 0.069
NR-Aromatase 0.017
Antiviral Prediction
Antiviral Yes
Prediction 0.889002
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