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

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Chemoinformaics analysis of DEOXYFLINDISSONE


Physiochemical Properties
Molecular Weight 438.696 nRot 2
Heavy Atom Molecular Weight 392.328 nRig 27
Exact Molecular Weight 438.35 nRing 5
Solubility: LogS -6.204 nHRing 1
Solubility: LogP 6.84 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 82.3765
nHD 0 BPOL 48.7515
Medicinal Chemistry Properties
QED 0.416
Synth 4.944
Natural Product Likeliness 3.598
NR-PPAR-gamma 0.225
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.646
Pgp-sub 0
HIA 0.007
CACO-2 -4.953
Distribution
MDCK 0.0000096
BBB 0.915
PPB 0.996774
VDSS 1.662
Metabolism
FU 0.0216756
CYP1A2-inh 0.028
CYP1A2-sub 0.768
CYP2c19-inh 0.127
CYP2c19-sub 0.972
CYP2c9-inh 0.16
CYP2c9-sub 0.296
CYP2d6-inh 0.1
CYP2d6-sub 0.627
CYP3a4-inh 0.363
CYP3a4-sub 0.837
Excretion
CL 17.474
T12 0.025
Toxicity
hERG 0.005
Ames 0.013
ROA 0.142
SkinSen 0.019
Carcinogencity 0.121
EI 0.033
Respiratory 0.972
NR-Aromatase 0.723
Antiviral Prediction
Antiviral No
Prediction 0.585837
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