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

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Chemoinformaics analysis of Aspidocarpine


Physiochemical Properties
Molecular Weight 370.493 nRot 2
Heavy Atom Molecular Weight 340.253 nRig 24
Exact Molecular Weight 370.226 nRing 5
Solubility: LogS -3.313 nHRing 3
Solubility: LogP 2.607 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 61.3498
nHD 1 BPOL 36.1202
Medicinal Chemistry Properties
QED 0.867
Synth 4.748
Natural Product Likeliness 2.011
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.093
Pgp-sub 0.75
HIA 0.009
CACO-2 -4.809
Distribution
MDCK 0.0000215
BBB 0.979
PPB 0.618222
VDSS 2.103
Metabolism
FU 0.421173
CYP1A2-inh 0.022
CYP1A2-sub 0.739
CYP2c19-inh 0.036
CYP2c19-sub 0.93
CYP2c9-inh 0.062
CYP2c9-sub 0.222
CYP2d6-inh 0.69
CYP2d6-sub 0.658
CYP3a4-inh 0.714
CYP3a4-sub 0.933
Excretion
CL 4.642
T12 0.503
Toxicity
hERG 0.064
Ames 0.024
ROA 0.312
SkinSen 0.068
Carcinogencity 0.769
EI 0.009
Respiratory 0.903
NR-Aromatase 0.824
Antiviral Prediction
Antiviral No
Prediction 0.776471
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