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

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Chemoinformaics analysis of Glucoscillaren A


Physiochemical Properties
Molecular Weight 854.94 nRot 9
Heavy Atom Molecular Weight 792.444 nRig 45
Exact Molecular Weight 854.394 nRing 8
Solubility: LogS -2.994 nHRing 4
Solubility: LogP 0.705 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 122 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 60 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 3
No. of Carbon atom 42 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 18 No. of Arom Bond 6
nHA 18 APOL 125.917
nHD 10 BPOL 75.2188
Medicinal Chemistry Properties
QED 0.129
Synth 6.079
Natural Product Likeliness 2.107
NR-PPAR-gamma 0.354
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.125
Pgp-sub 1
HIA 0.999
CACO-2 -6.409
Distribution
MDCK 0.000114311
BBB 0.13
PPB 0.692842
VDSS 0.331
Metabolism
FU 0.122669
CYP1A2-inh 0.002
CYP1A2-sub 0.118
CYP2c19-inh 0.004
CYP2c19-sub 0.112
CYP2c9-inh 0.001
CYP2c9-sub 0.015
CYP2d6-inh 0.008
CYP2d6-sub 0.089
CYP3a4-inh 0.031
CYP3a4-sub 0.023
Excretion
CL 0.655
T12 0.73
Toxicity
hERG 0.197
Ames 0.083
ROA 0.393
SkinSen 0.099
Carcinogencity 0.331
EI 0.007
Respiratory 0.917
NR-Aromatase 0.883
Antiviral Prediction
Antiviral Yes
Prediction 0.865925
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