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

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Chemoinformaics analysis of 4alpha-H-Confertin


Physiochemical Properties
Molecular Weight 250.338 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 17
Exact Molecular Weight 250.157 nRing 3
Solubility: LogS -2.683 nHRing 1
Solubility: LogP 2.482 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 42.1254
nHD 1 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.53
Synth 4.398
Natural Product Likeliness 3.554
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.753
Distribution
MDCK 0.0000209
BBB 0.114
PPB 0.816066
VDSS 0.967
Metabolism
FU 0.161746
CYP1A2-inh 0.27
CYP1A2-sub 0.234
CYP2c19-inh 0.073
CYP2c19-sub 0.558
CYP2c9-inh 0.164
CYP2c9-sub 0.316
CYP2d6-inh 0.01
CYP2d6-sub 0.316
CYP3a4-inh 0.171
CYP3a4-sub 0.281
Excretion
CL 9.451
T12 0.442
Toxicity
hERG 0.085
Ames 0.08
ROA 0.809
SkinSen 0.938
Carcinogencity 0.777
EI 0.808
Respiratory 0.973
NR-Aromatase 0.846
Antiviral Prediction
Antiviral Yes
Prediction 0.875287
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