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

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Chemoinformaics analysis of  Lycaconitine


Physiochemical Properties
Molecular Weight 668.784 nRot 9
Heavy Atom Molecular Weight 620.4 nRig 36
Exact Molecular Weight 668.331 nRing 8
Solubility: LogS -4.004 nHRing 2
Solubility: LogP 1.993 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 96 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 48 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 2
No. of Carbon atom 36 No. of Saturated Rings 7
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 11 APOL 102.346
nHD 2 BPOL 62.8579
Medicinal Chemistry Properties
QED 0.292
Synth 7.283
Natural Product Likeliness 2.459
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.128
Pgp-sub 0.915
HIA 0.962
CACO-2 -5.348
Distribution
MDCK 0.0000248
BBB 0.252
PPB 0.711085
VDSS 2.555
Metabolism
FU 0.280843
CYP1A2-inh 0.003
CYP1A2-sub 0.365
CYP2c19-inh 0.003
CYP2c19-sub 0.586
CYP2c9-inh 0.003
CYP2c9-sub 0.066
CYP2d6-inh 0.012
CYP2d6-sub 0.284
CYP3a4-inh 0.225
CYP3a4-sub 0.691
Excretion
CL 6.822
T12 0.014
Toxicity
hERG 0.208
Ames 0.114
ROA 0.273
SkinSen 0.013
Carcinogencity 0.011
EI 0.003
Respiratory 0.886
NR-Aromatase 0.837
Antiviral Prediction
Antiviral Yes
Prediction 0.935853
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