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

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Chemoinformaics analysis of Geniconitine


Physiochemical Properties
Molecular Weight 571.711 nRot 8
Heavy Atom Molecular Weight 526.351 nRig 31
Exact Molecular Weight 571.315 nRing 7
Solubility: LogS -4.305 nHRing 1
Solubility: LogP 2.25 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 41 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 9 APOL 90.9617
nHD 2 BPOL 56.4023
Medicinal Chemistry Properties
QED 0.455
Synth 6.932
Natural Product Likeliness 2.871
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.123
HIA 0.773
CACO-2 -5.146
Distribution
MDCK 0.000051
BBB 0.429
PPB 0.294615
VDSS 3.104
Metabolism
FU 0.297334
CYP1A2-inh 0.006
CYP1A2-sub 0.86
CYP2c19-inh 0.006
CYP2c19-sub 0.88
CYP2c9-inh 0.004
CYP2c9-sub 0.062
CYP2d6-inh 0.128
CYP2d6-sub 0.839
CYP3a4-inh 0.363
CYP3a4-sub 0.579
Excretion
CL 13.62
T12 0.011
Toxicity
hERG 0.467
Ames 0.063
ROA 0.542
SkinSen 0.015
Carcinogencity 0.012
EI 0.004
Respiratory 0.973
NR-Aromatase 0.101
Antiviral Prediction
Antiviral Yes
Prediction 0.840796
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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