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

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Chemoinformaics analysis of gnidilatimonoein


Physiochemical Properties
Molecular Weight 662.82 nRot 12
Heavy Atom Molecular Weight 612.42 nRig 34
Exact Molecular Weight 662.345 nRing 7
Solubility: LogS -4.743 nHRing 3
Solubility: LogP 6.625 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 98 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 48 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 3 No. Saturated Carbocycles 2
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 3
No. of Carbon atom 39 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 105.688
nHD 3 BPOL 59.7084
Medicinal Chemistry Properties
QED 0.092
Synth 6.768
Natural Product Likeliness 2.911
NR-PPAR-gamma 0.324
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.04
HIA 0.779
CACO-2 -4.922
Distribution
MDCK 0.0000221
BBB 0.647
PPB 0.975844
VDSS 2.346
Metabolism
FU 0.0149664
CYP1A2-inh 0.01
CYP1A2-sub 0.914
CYP2c19-inh 0.106
CYP2c19-sub 0.74
CYP2c9-inh 0.842
CYP2c9-sub 0.068
CYP2d6-inh 0.005
CYP2d6-sub 0.184
CYP3a4-inh 0.656
CYP3a4-sub 0.495
Excretion
CL 9.364
T12 0.01
Toxicity
hERG 0.39
Ames 0.542
ROA 0.959
SkinSen 0.076
Carcinogencity 0.666
EI 0.004
Respiratory 0.985
NR-Aromatase 0.964
Antiviral Prediction
Antiviral Yes
Prediction 0.886879
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