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

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Chemoinformaics analysis of Hippeastrine


Physiochemical Properties
Molecular Weight 315.325 nRot 0
Heavy Atom Molecular Weight 298.189 nRig 25
Exact Molecular Weight 315.111 nRing 5
Solubility: LogS -3.11 nHRing 3
Solubility: LogP 1.637 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 44.8355
nHD 1 BPOL 24.8405
Medicinal Chemistry Properties
QED 0.57
Synth 4.19
Natural Product Likeliness 2.275
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.041
HIA 0.005
CACO-2 -4.678
Distribution
MDCK 0.000052
BBB 0.987
PPB 0.693334
VDSS 2.38
Metabolism
FU 0.362654
CYP1A2-inh 0.824
CYP1A2-sub 0.651
CYP2c19-inh 0.15
CYP2c19-sub 0.811
CYP2c9-inh 0.059
CYP2c9-sub 0.626
CYP2d6-inh 0.937
CYP2d6-sub 0.726
CYP3a4-inh 0.646
CYP3a4-sub 0.297
Excretion
CL 15.784
T12 0.414
Toxicity
hERG 0.044
Ames 0.05
ROA 0.92
SkinSen 0.058
Carcinogencity 0.845
EI 0.011
Respiratory 0.965
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.654138
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