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

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Chemoinformaics analysis of Spiramine A


Physiochemical Properties
Molecular Weight 399.531 nRot 1
Heavy Atom Molecular Weight 366.267 nRig 31
Exact Molecular Weight 399.241 nRing 9
Solubility: LogS -4.827 nHRing 4
Solubility: LogP 2.56 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 62 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 4
No. of Carbon atom 24 No. of Saturated Rings 9
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 66.3922
nHD 0 BPOL 40.8918
Medicinal Chemistry Properties
QED 0.499
Synth 7.454
Natural Product Likeliness 3.104
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.071
HIA 0.003
CACO-2 -5.154
Distribution
MDCK 0.0000329
BBB 0.845
PPB 0.428875
VDSS 1.4
Metabolism
FU 0.626355
CYP1A2-inh 0.042
CYP1A2-sub 0.682
CYP2c19-inh 0.044
CYP2c19-sub 0.614
CYP2c9-inh 0.028
CYP2c9-sub 0.016
CYP2d6-inh 0.011
CYP2d6-sub 0.296
CYP3a4-inh 0.635
CYP3a4-sub 0.442
Excretion
CL 4.177
T12 0.376
Toxicity
hERG 0.434
Ames 0.017
ROA 0.756
SkinSen 0.478
Carcinogencity 0.034
EI 0.055
Respiratory 0.965
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.67474
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