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

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Chemoinformaics analysis of Bikhaconitine


Physiochemical Properties
Molecular Weight 673.8 nRot 11
Heavy Atom Molecular Weight 622.392 nRig 32
Exact Molecular Weight 673.346 nRing 7
Solubility: LogS -4.099 nHRing 1
Solubility: LogP 2.323 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 99 No. of Aliphatic Hetero Cycles 1
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 51 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 12 APOL 104.048
nHD 1 BPOL 68.4976
Medicinal Chemistry Properties
QED 0.347
Synth 7.128
Natural Product Likeliness 2.688
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.982
Pgp-sub 0.993
HIA 0.103
CACO-2 -5.395
Distribution
MDCK 0.0000741
BBB 0.097
PPB 0.284426
VDSS 0.461
Metabolism
FU 0.394059
CYP1A2-inh 0.003
CYP1A2-sub 0.981
CYP2c19-inh 0.004
CYP2c19-sub 0.85
CYP2c9-inh 0.003
CYP2c9-sub 0.02
CYP2d6-inh 0.048
CYP2d6-sub 0.457
CYP3a4-inh 0.778
CYP3a4-sub 0.754
Excretion
CL 7.201
T12 0.436
Toxicity
hERG 0.939
Ames 0.03
ROA 0.304
SkinSen 0.065
Carcinogencity 0.013
EI 0.005
Respiratory 0.981
NR-Aromatase 0.345
Antiviral Prediction
Antiviral Yes
Prediction 0.916275
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A database of all the medicinal plants having PAN India presence.
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