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

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Chemoinformaics analysis of 2-Demethylcolchicine


Physiochemical Properties
Molecular Weight 385.416 nRot 4
Heavy Atom Molecular Weight 362.232 nRig 20
Exact Molecular Weight 385.153 nRing 3
Solubility: LogS -3.824 nHRing 0
Solubility: LogP 0.829 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 6 No. of Arom Bond 13
nHA 6 APOL 56.3182
nHD 2 BPOL 30.5878
Medicinal Chemistry Properties
QED 0.84
Synth 3.002
Natural Product Likeliness 1.07
NR-PPAR-gamma 0.855
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.1
Pgp-sub 0.934
HIA 0.01
CACO-2 -4.768
Distribution
MDCK 0.00000938
BBB 0.619
PPB 0.720916
VDSS 0.728
Metabolism
FU 0.156525
CYP1A2-inh 0.087
CYP1A2-sub 0.946
CYP2c19-inh 0.103
CYP2c19-sub 0.728
CYP2c9-inh 0.062
CYP2c9-sub 0.611
CYP2d6-inh 0.111
CYP2d6-sub 0.371
CYP3a4-inh 0.297
CYP3a4-sub 0.841
Excretion
CL 1.944
T12 0.5
Toxicity
hERG 0.025
Ames 0.182
ROA 0.041
SkinSen 0.078
Carcinogencity 0.043
EI 0.009
Respiratory 0.075
NR-Aromatase 0.569
Antiviral Prediction
Antiviral Yes
Prediction 0.69765
OSADHI

A database of all the medicinal plants having PAN India presence.
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