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

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Chemoinformaics analysis of FLAVAN-3-OL


Physiochemical Properties
Molecular Weight 226.275 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 17
Exact Molecular Weight 226.099 nRing 3
Solubility: LogS -3.272 nHRing 1
Solubility: LogP 3.003 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 2 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 35.9891
nHD 1 BPOL 15.7809
Medicinal Chemistry Properties
QED 0.81
Synth 2.588
Natural Product Likeliness 1.092
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0
HIA 0.013
CACO-2 -4.785
Distribution
MDCK 0.0000158
BBB 0.534
PPB 0.961017
VDSS 1.141
Metabolism
FU 0.0276907
CYP1A2-inh 0.458
CYP1A2-sub 0.603
CYP2c19-inh 0.852
CYP2c19-sub 0.288
CYP2c9-inh 0.393
CYP2c9-sub 0.588
CYP2d6-inh 0.051
CYP2d6-sub 0.608
CYP3a4-inh 0.084
CYP3a4-sub 0.623
Excretion
CL 8.906
T12 0.21
Toxicity
hERG 0.042
Ames 0.383
ROA 0.048
SkinSen 0.097
Carcinogencity 0.748
EI 0.692
Respiratory 0.032
NR-Aromatase 0.65
Antiviral Prediction
Antiviral No
Prediction 0.713745
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A database of all the medicinal plants having PAN India presence.
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