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

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Chemoinformaics analysis of Amabiline


Physiochemical Properties
Molecular Weight 283.368 nRot 5
Heavy Atom Molecular Weight 258.168 nRig 28
Exact Molecular Weight 283.178 nRing 2
Solubility: LogS -4.459 nHRing 2
Solubility: LogP 5.298 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 46.0278
nHD 2 BPOL 29.3942
Medicinal Chemistry Properties
QED 0.434
Synth 4.837
Natural Product Likeliness 3.158
NR-PPAR-gamma 0.967
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.033
CACO-2 -5.362
Distribution
MDCK 0.0000152
BBB 0.99
PPB 0.940196
VDSS 0.759
Metabolism
FU 0.0507197
CYP1A2-inh 0.003
CYP1A2-sub 0.438
CYP2c19-inh 0.019
CYP2c19-sub 0.94
CYP2c9-inh 0.125
CYP2c9-sub 0.885
CYP2d6-inh 0.006
CYP2d6-sub 0.322
CYP3a4-inh 0.14
CYP3a4-sub 0.402
Excretion
CL 5.806
T12 0.033
Toxicity
hERG 0
Ames 0.037
ROA 0.228
SkinSen 0.008
Carcinogencity 0.096
EI 0.362
Respiratory 0.98
NR-Aromatase 0.81
Antiviral Prediction
Antiviral Yes
Prediction 0.694546
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