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

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Chemoinformaics analysis of Anthecotuloide


Physiochemical Properties
Molecular Weight 248.322 nRot 5
Heavy Atom Molecular Weight 228.162 nRig 1
Exact Molecular Weight 248.141 nRing 1
Solubility: LogS -7.652 nHRing 1
Solubility: LogP 12.484 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 40.7919
nHD 0 BPOL 23.5361
Medicinal Chemistry Properties
QED 0.091
Synth 1.825
Natural Product Likeliness 0.233
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.282
Distribution
MDCK 0.00000302
BBB 0.004
PPB 0.984207
VDSS 3.83
Metabolism
FU 0.0101329
CYP1A2-inh 0.041
CYP1A2-sub 0.129
CYP2c19-inh 0.12
CYP2c19-sub 0.045
CYP2c9-inh 0.022
CYP2c9-sub 0.956
CYP2d6-inh 0.092
CYP2d6-sub 0.01
CYP3a4-inh 0.157
CYP3a4-sub 0.016
Excretion
CL 3.75
T12 0.015
Toxicity
hERG 0.578
Ames 0.007
ROA 0.007
SkinSen 0.98
Carcinogencity 0.02
EI 0.919
Respiratory 0.484
NR-Aromatase 0.136
Antiviral Prediction
Antiviral Yes
Prediction 0.853311
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