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

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Chemoinformaics analysis of isoxanthochymol


Physiochemical Properties
Molecular Weight 602.812 nRot 8
Heavy Atom Molecular Weight 552.412 nRig 27
Exact Molecular Weight 602.361 nRing 4
Solubility: LogS -3.77 nHRing 1
Solubility: LogP 8.542 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 94 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 1
No. of Carbon atom 38 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 101.612
nHD 2 BPOL 54.5004
Medicinal Chemistry Properties
QED 0.102
Synth 6.122
Natural Product Likeliness 2.178
NR-PPAR-gamma 0.312
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.049
Pgp-sub 0.015
HIA 0.24
CACO-2 -4.914
Distribution
MDCK 0.0000135
BBB 0.015
PPB 0.992484
VDSS 1.238
Metabolism
FU 0.0513128
CYP1A2-inh 0.064
CYP1A2-sub 0.291
CYP2c19-inh 0.786
CYP2c19-sub 0.486
CYP2c9-inh 0.878
CYP2c9-sub 0.952
CYP2d6-inh 0.86
CYP2d6-sub 0.044
CYP3a4-inh 0.892
CYP3a4-sub 0.795
Excretion
CL 16.382
T12 0.02
Toxicity
hERG 0.001
Ames 0.009
ROA 0.251
SkinSen 0.006
Carcinogencity 0.297
EI 0.035
Respiratory 0.93
NR-Aromatase 0.83
Antiviral Prediction
Antiviral Yes
Prediction 0.766004
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