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

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Chemoinformaics analysis of Eucalbanin A


Physiochemical Properties
Molecular Weight 1086.74 nRot 6
Heavy Atom Molecular Weight 1056.5 nRig 63
Exact Molecular Weight 1086.08 nRing 10
Solubility: LogS -5.896 nHRing 4
Solubility: LogP 2.03 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 108 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 78 No. of Aromatic Carbocycles 6
nHetero 30 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 48 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 40
No. of Oxygen atom 30 No. of Arom Bond 43
nHA 30 APOL 124.224
nHD 16 BPOL 49.1922
Medicinal Chemistry Properties
QED 0.037
Synth 6.357
Natural Product Likeliness 1.314
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.073
Pgp-sub 0.006
HIA 0.998
CACO-2 -7.028
Distribution
MDCK 0.00000516
BBB 0
PPB 0.84731
VDSS 0.145
Metabolism
FU 1.61601
CYP1A2-inh 0.119
CYP1A2-sub 0.004
CYP2c19-inh 0.005
CYP2c19-sub 0.013
CYP2c9-inh 0.212
CYP2c9-sub 0.013
CYP2d6-inh 0
CYP2d6-sub 0.044
CYP3a4-inh 0.003
CYP3a4-sub 0.001
Excretion
CL 7.804
T12 0.966
Toxicity
hERG 0.003
Ames 0.061
ROA 0
SkinSen 0.962
Carcinogencity 0.006
EI 0.935
Respiratory 0
NR-Aromatase 0.241
Antiviral Prediction
Antiviral Yes
Prediction 0.707727
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