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

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Chemoinformaics analysis of Holadysenterine


Physiochemical Properties
Molecular Weight 390.568 nRot 3
Heavy Atom Molecular Weight 352.264 nRig 21
Exact Molecular Weight 390.288 nRing 4
Solubility: LogS -2.385 nHRing 0
Solubility: LogP 2.675 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 66 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 68.3541
nHD 3 BPOL 38.9899
Medicinal Chemistry Properties
QED 0.391
Synth 4.878
Natural Product Likeliness 2.39
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.009
HIA 0.511
CACO-2 -5.045
Distribution
MDCK 0.00000805
BBB 0.611
PPB 0.860977
VDSS 0.827
Metabolism
FU 0.100326
CYP1A2-inh 0.039
CYP1A2-sub 0.544
CYP2c19-inh 0.049
CYP2c19-sub 0.782
CYP2c9-inh 0.058
CYP2c9-sub 0.07
CYP2d6-inh 0.051
CYP2d6-sub 0.262
CYP3a4-inh 0.773
CYP3a4-sub 0.832
Excretion
CL 9.372
T12 0.145
Toxicity
hERG 0.023
Ames 0.012
ROA 0.079
SkinSen 0.017
Carcinogencity 0.607
EI 0.007
Respiratory 0.693
NR-Aromatase 0.798
Antiviral Prediction
Antiviral Yes
Prediction 0.611474
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