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

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Chemoinformaics analysis of Humilixanthin


Physiochemical Properties
Molecular Weight 326.305 nRot 8
Heavy Atom Molecular Weight 308.161 nRig 9
Exact Molecular Weight 326.111 nRing 1
Solubility: LogS -1.35 nHRing 1
Solubility: LogP -0.725 No. of Aliphatic Rings 1
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 6 APOL 43.1963
nHD 5 BPOL 22.3717
Medicinal Chemistry Properties
QED 0.302
Synth 3.741
Natural Product Likeliness 0.789
NR-PPAR-gamma 0.032
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.07
HIA 0.813
CACO-2 -6.081
Distribution
MDCK 0.00149854
BBB 0.377
PPB 0.292516
VDSS 0.436
Metabolism
FU 0.720601
CYP1A2-inh 0.007
CYP1A2-sub 0.027
CYP2c19-inh 0.015
CYP2c19-sub 0.034
CYP2c9-inh 0.002
CYP2c9-sub 0.111
CYP2d6-inh 0.01
CYP2d6-sub 0.094
CYP3a4-inh 0.019
CYP3a4-sub 0.003
Excretion
CL 1.86
T12 0.917
Toxicity
hERG 0.018
Ames 0.002
ROA 0.001
SkinSen 0.059
Carcinogencity 0.008
EI 0.15
Respiratory 0.917
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.862864
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