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

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Chemoinformaics analysis of Monocrotaline


Physiochemical Properties
Molecular Weight 325.361 nRot 0
Heavy Atom Molecular Weight 302.177 nRig 20
Exact Molecular Weight 325.153 nRing 3
Solubility: LogS -1.96 nHRing 3
Solubility: LogP 0.36 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
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 2
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 7 APOL 47.9682
nHD 2 BPOL 29.9918
Medicinal Chemistry Properties
QED 0.462
Synth 5.043
Natural Product Likeliness 2.65
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.057
Pgp-sub 0.058
HIA 0.069
CACO-2 -5.145
Distribution
MDCK 0.000118155
BBB 0.535
PPB 0.294651
VDSS 1.164
Metabolism
FU 0.732969
CYP1A2-inh 0.04
CYP1A2-sub 0.091
CYP2c19-inh 0.03
CYP2c19-sub 0.439
CYP2c9-inh 0.011
CYP2c9-sub 0.078
CYP2d6-inh 0.011
CYP2d6-sub 0.224
CYP3a4-inh 0.058
CYP3a4-sub 0.315
Excretion
CL 3.115
T12 0.788
Toxicity
hERG 0.016
Ames 0.015
ROA 0.048
SkinSen 0.075
Carcinogencity 0.933
EI 0.016
Respiratory 0.427
NR-Aromatase 0.218
Antiviral Prediction
Antiviral Yes
Prediction 0.739951
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A database of all the medicinal plants having PAN India presence.
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