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

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Chemoinformaics analysis of 7-Hydroxyflavan


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 -3.469 nHRing 1
Solubility: LogP 3.565 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 0.806
Synth 2.457
Natural Product Likeliness 1.185
NR-PPAR-gamma 0.451
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.643
Distribution
MDCK 0.0000135
BBB 0.443
PPB 0.96869
VDSS 1.2
Metabolism
FU 0.0242679
CYP1A2-inh 0.96
CYP1A2-sub 0.867
CYP2c19-inh 0.968
CYP2c19-sub 0.288
CYP2c9-inh 0.833
CYP2c9-sub 0.949
CYP2d6-inh 0.835
CYP2d6-sub 0.915
CYP3a4-inh 0.392
CYP3a4-sub 0.395
Excretion
CL 13.374
T12 0.443
Toxicity
hERG 0.07
Ames 0.581
ROA 0.158
SkinSen 0.723
Carcinogencity 0.603
EI 0.956
Respiratory 0.134
NR-Aromatase 0.401
Antiviral Prediction
Antiviral No
Prediction 0.735215
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