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

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Chemoinformaics analysis of Erythroxytriol Q


Physiochemical Properties
Molecular Weight 959.133 nRot 12
Heavy Atom Molecular Weight 880.509 nRig 45
Exact Molecular Weight 958.514 nRing 8
Solubility: LogS -2.481 nHRing 4
Solubility: LogP 0.424 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 145 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 67 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 4
No. of Carbon atom 48 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 19 No. of Arom Bond 0
nHA 19 APOL 147.408
nHD 8 BPOL 96.4781
Medicinal Chemistry Properties
QED 0.122
Synth 6.702
Natural Product Likeliness 2.192
NR-PPAR-gamma 0.055
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.891
Pgp-sub 0.165
HIA 0.925
CACO-2 -5.702
Distribution
MDCK 0.000213073
BBB 0.045
PPB 0.296632
VDSS 0.145
Metabolism
FU 0.226724
CYP1A2-inh 0
CYP1A2-sub 0.132
CYP2c19-inh 0
CYP2c19-sub 0.235
CYP2c9-inh 0
CYP2c9-sub 0.018
CYP2d6-inh 0
CYP2d6-sub 0.124
CYP3a4-inh 0.007
CYP3a4-sub 0.167
Excretion
CL 0.667
T12 0.01
Toxicity
hERG 0.057
Ames 0.082
ROA 0.998
SkinSen 0.003
Carcinogencity 0.046
EI 0.001
Respiratory 0.119
NR-Aromatase 0.747
Antiviral Prediction
Antiviral Yes
Prediction 0.856332
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