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

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Chemoinformaics analysis of Foetidin I


Physiochemical Properties
Molecular Weight 827.935 nRot 19
Heavy Atom Molecular Weight 778.543 nRig 39
Exact Molecular Weight 827.353 nRing 6
Solubility: LogS -4.938 nHRing 3
Solubility: LogP 3.774 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 5
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 110 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 61 No. of Aromatic Carbocycles 3
nHetero 14 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 49 No. of Saturated Hetero Cycles 0
No. of Carbon atom 47 No. of Saturated Rings 0
No. of Nitrogen atom 5 No. of Arom Atom 28
No. of Oxygen atom 9 No. of Arom Bond 29
nHA 12 APOL 123.881
nHD 5 BPOL 61.5291
Medicinal Chemistry Properties
QED 0.031
Synth 4.101
Natural Product Likeliness 0.168
NR-PPAR-gamma 0.885
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.941
Pgp-sub 0.999
HIA 0.051
CACO-2 -5.715
Distribution
MDCK 0.0000132
BBB 0.041
PPB 0.908958
VDSS 1.681
Metabolism
FU 0.0429206
CYP1A2-inh 0.091
CYP1A2-sub 0.072
CYP2c19-inh 0.47
CYP2c19-sub 0.06
CYP2c9-inh 0.835
CYP2c9-sub 0.895
CYP2d6-inh 0.689
CYP2d6-sub 0.503
CYP3a4-inh 0.921
CYP3a4-sub 0.265
Excretion
CL 3.92
T12 0.414
Toxicity
hERG 0.83
Ames 0.802
ROA 0.586
SkinSen 0.831
Carcinogencity 0.059
EI 0.004
Respiratory 0.169
NR-Aromatase 0.937
Antiviral Prediction
Antiviral Yes
Prediction 0.812222
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