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

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Chemoinformaics analysis of Gardenin


Physiochemical Properties
Molecular Weight 418.398 nRot 7
Heavy Atom Molecular Weight 396.222 nRig 18
Exact Molecular Weight 418.126 nRing 3
Solubility: LogS -4.3 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 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 56.9574
nHD 1 BPOL 35.0906
Medicinal Chemistry Properties
QED 0.619
Synth 2.587
Natural Product Likeliness 1.116
NR-PPAR-gamma 0.291
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0
HIA 0.024
CACO-2 -4.641
Distribution
MDCK 0.0000218
BBB 0.016
PPB 0.680333
VDSS 0.931
Metabolism
FU 0.400005
CYP1A2-inh 0.14
CYP1A2-sub 0.99
CYP2c19-inh 0.167
CYP2c19-sub 0.892
CYP2c9-inh 0.512
CYP2c9-sub 0.887
CYP2d6-inh 0.002
CYP2d6-sub 0.886
CYP3a4-inh 0.377
CYP3a4-sub 0.756
Excretion
CL 4.215
T12 0.534
Toxicity
hERG 0.371
Ames 0.129
ROA 0.3
SkinSen 0.564
Carcinogencity 0.032
EI 0.088
Respiratory 0.079
NR-Aromatase 0.86
Antiviral Prediction
Antiviral Yes
Prediction 0.647851
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