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

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Chemoinformaics analysis of (+)-Lappaconitine


Physiochemical Properties
Molecular Weight 584.71 nRot 7
Heavy Atom Molecular Weight 540.358 nRig 1
Exact Molecular Weight 584.31 nRing 7
Solubility: LogS -2.401 nHRing 1
Solubility: LogP 2.839 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 42 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 6
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 9 APOL 91.3949
nHD 3 BPOL 55.1011
Medicinal Chemistry Properties
QED 0.436
Synth 1.502
Natural Product Likeliness 0.137
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.123
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.297
Distribution
MDCK 0.0000311
BBB 0.98
PPB 0.773276
VDSS 0.561
Metabolism
FU 0.330295
CYP1A2-inh 0.978
CYP1A2-sub 0.737
CYP2c19-inh 0.742
CYP2c19-sub 0.594
CYP2c9-inh 0.43
CYP2c9-sub 0.692
CYP2d6-inh 0.044
CYP2d6-sub 0.153
CYP3a4-inh 0.06
CYP3a4-sub 0.217
Excretion
CL 9.719
T12 0.827
Toxicity
hERG 0.042
Ames 0.01
ROA 0.063
SkinSen 0.774
Carcinogencity 0.3
EI 0.986
Respiratory 0.193
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.828951
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