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

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Chemoinformaics analysis of Angeloylgomisin P


Physiochemical Properties
Molecular Weight 514.571 nRot 6
Heavy Atom Molecular Weight 480.299 nRig 24
Exact Molecular Weight 514.22 nRing 4
Solubility: LogS -5.304 nHRing 1
Solubility: LogP 3.668 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 71 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 76.649
nHD 1 BPOL 47.129
Medicinal Chemistry Properties
QED 0.437
Synth 4.139
Natural Product Likeliness 2.263
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.691
Distribution
MDCK 0.0000254
BBB 0.065
PPB 0.799221
VDSS 0.94
Metabolism
FU 0.134647
CYP1A2-inh 0.128
CYP1A2-sub 0.98
CYP2c19-inh 0.966
CYP2c19-sub 0.883
CYP2c9-inh 0.893
CYP2c9-sub 0.895
CYP2d6-inh 0.204
CYP2d6-sub 0.728
CYP3a4-inh 0.948
CYP3a4-sub 0.872
Excretion
CL 4.592
T12 0.165
Toxicity
hERG 0.074
Ames 0.029
ROA 0.07
SkinSen 0.091
Carcinogencity 0.061
EI 0.235
Respiratory 0.603
NR-Aromatase 0.629
Antiviral Prediction
Antiviral Yes
Prediction 0.924146
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