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

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Chemoinformaics analysis of Adiantoxide


Physiochemical Properties
Molecular Weight 426.729 nRot 1
Heavy Atom Molecular Weight 376.329 nRig 27
Exact Molecular Weight 426.386 nRing 6
Solubility: LogS -7.145 nHRing 1
Solubility: LogP 7.412 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 84.2417
nHD 0 BPOL 51.8964
Medicinal Chemistry Properties
QED 0.384
Synth 4.933
Natural Product Likeliness 2.413
NR-PPAR-gamma 0.107
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.701
Pgp-sub 0
HIA 0.013
CACO-2 -5.009
Distribution
MDCK 0.0000094
BBB 0.05
PPB 0.942622
VDSS 1.42
Metabolism
FU 0.0198575
CYP1A2-inh 0.05
CYP1A2-sub 0.516
CYP2c19-inh 0.066
CYP2c19-sub 0.969
CYP2c9-inh 0.117
CYP2c9-sub 0.053
CYP2d6-inh 0.087
CYP2d6-sub 0.118
CYP3a4-inh 0.357
CYP3a4-sub 0.916
Excretion
CL 8.999
T12 0.041
Toxicity
hERG 0.836
Ames 0.004
ROA 0.103
SkinSen 0.952
Carcinogencity 0.057
EI 0.885
Respiratory 0.466
NR-Aromatase 0.564
Antiviral Prediction
Antiviral No
Prediction 0.851692
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