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

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Chemoinformaics analysis of Alkaloid D


Physiochemical Properties
Molecular Weight 331.368 nRot 1
Heavy Atom Molecular Weight 310.2 nRig 26
Exact Molecular Weight 331.142 nRing 7
Solubility: LogS -2.274 nHRing 5
Solubility: LogP 1.52 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 49.1727
nHD 1 BPOL 29.7213
Medicinal Chemistry Properties
QED 0.842
Synth 6.155
Natural Product Likeliness 1.221
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.58
HIA 0.002
CACO-2 -4.946
Distribution
MDCK 0.0000255
BBB 0.958
PPB 0.446403
VDSS 4.08
Metabolism
FU 0.357939
CYP1A2-inh 0.071
CYP1A2-sub 0.93
CYP2c19-inh 0.104
CYP2c19-sub 0.892
CYP2c9-inh 0.065
CYP2c9-sub 0.347
CYP2d6-inh 0.817
CYP2d6-sub 0.462
CYP3a4-inh 0.934
CYP3a4-sub 0.909
Excretion
CL 18.47
T12 0.13
Toxicity
hERG 0.046
Ames 0.913
ROA 0.809
SkinSen 0.474
Carcinogencity 0.945
EI 0.009
Respiratory 0.85
NR-Aromatase 0.371
Antiviral Prediction
Antiviral Yes
Prediction 0.640152
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