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

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Chemoinformaics analysis of TORACHRYSONE


Physiochemical Properties
Molecular Weight 246.262 nRot 2
Heavy Atom Molecular Weight 232.15 nRig 12
Exact Molecular Weight 246.089 nRing 2
Solubility: LogS -3.511 nHRing 0
Solubility: LogP 3.389 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 35.9231
nHD 2 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.799
Synth 2.333
Natural Product Likeliness 1.209
NR-PPAR-gamma 0.95
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.003
HIA 0.014
CACO-2 -4.885
Distribution
MDCK 0.0000112
BBB 0.027
PPB 0.975654
VDSS 0.626
Metabolism
FU 0.0326052
CYP1A2-inh 0.98
CYP1A2-sub 0.934
CYP2c19-inh 0.422
CYP2c19-sub 0.14
CYP2c9-inh 0.603
CYP2c9-sub 0.861
CYP2d6-inh 0.66
CYP2d6-sub 0.683
CYP3a4-inh 0.432
CYP3a4-sub 0.193
Excretion
CL 7.962
T12 0.655
Toxicity
hERG 0.021
Ames 0.574
ROA 0.308
SkinSen 0.883
Carcinogencity 0.094
EI 0.975
Respiratory 0.893
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.670588
OSADHI

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