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

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Chemoinformaics analysis of nodifloridin b


Physiochemical Properties
Molecular Weight 420.414 nRot 12
Heavy Atom Molecular Weight 396.222 nRig 12
Exact Molecular Weight 420.142 nRing 1
Solubility: LogS -3.484 nHRing 0
Solubility: LogP 2.863 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 7 APOL 58.291
nHD 5 BPOL 28.417
Medicinal Chemistry Properties
QED 0.148
Synth 3.086
Natural Product Likeliness 1.395
NR-PPAR-gamma 0.052
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.012
HIA 0.612
CACO-2 -5.74
Distribution
MDCK 0.00000633
BBB 0.004
PPB 0.980979
VDSS 0.317
Metabolism
FU 0.0382895
CYP1A2-inh 0.167
CYP1A2-sub 0.056
CYP2c19-inh 0.039
CYP2c19-sub 0.039
CYP2c9-inh 0.367
CYP2c9-sub 0.708
CYP2d6-inh 0.216
CYP2d6-sub 0.169
CYP3a4-inh 0.033
CYP3a4-sub 0.013
Excretion
CL 0.937
T12 0.893
Toxicity
hERG 0.004
Ames 0.183
ROA 0.045
SkinSen 0.909
Carcinogencity 0.384
EI 0.545
Respiratory 0.289
NR-Aromatase 0.026
Antiviral Prediction
Antiviral Yes
Prediction 0.594638
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