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

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Chemoinformaics analysis of Cirsiliol


Physiochemical Properties
Molecular Weight 330.292 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 18
Exact Molecular Weight 330.074 nRing 3
Solubility: LogS -3.627 nHRing 1
Solubility: LogP 2.876 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 43.3391
nHD 3 BPOL 20.1209
Medicinal Chemistry Properties
QED 0.633
Synth 2.43
Natural Product Likeliness 1.384
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.396
Pgp-sub 0.292
HIA 0.051
CACO-2 -4.959
Distribution
MDCK 0.0000127
BBB 0.004
PPB 0.932564
VDSS 0.642
Metabolism
FU 0.134553
CYP1A2-inh 0.895
CYP1A2-sub 0.954
CYP2c19-inh 0.135
CYP2c19-sub 0.063
CYP2c9-inh 0.678
CYP2c9-sub 0.794
CYP2d6-inh 0.28
CYP2d6-sub 0.657
CYP3a4-inh 0.321
CYP3a4-sub 0.18
Excretion
CL 5.976
T12 0.868
Toxicity
hERG 0.134
Ames 0.525
ROA 0.058
SkinSen 0.912
Carcinogencity 0.077
EI 0.911
Respiratory 0.258
NR-Aromatase 0.864
Antiviral Prediction
Antiviral Yes
Prediction 0.859939
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A database of all the medicinal plants having PAN India presence.
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