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

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Chemoinformaics analysis of Saracodine


Physiochemical Properties
Molecular Weight 402.667 nRot 3
Heavy Atom Molecular Weight 356.299 nRig 21
Exact Molecular Weight 402.361 nRing 4
Solubility: LogS -3.441 nHRing 0
Solubility: LogP 5.385 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 77.0945
nHD 0 BPOL 50.4355
Medicinal Chemistry Properties
QED 0.627
Synth 4.49
Natural Product Likeliness 1.757
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.613
HIA 0.011
CACO-2 -4.714
Distribution
MDCK 0.0000111
BBB 0.233
PPB 0.630745
VDSS 0.854
Metabolism
FU 0.290457
CYP1A2-inh 0.061
CYP1A2-sub 0.299
CYP2c19-inh 0.049
CYP2c19-sub 0.969
CYP2c9-inh 0.051
CYP2c9-sub 0.065
CYP2d6-inh 0.276
CYP2d6-sub 0.863
CYP3a4-inh 0.79
CYP3a4-sub 0.908
Excretion
CL 10.878
T12 0.132
Toxicity
hERG 0.892
Ames 0.105
ROA 0.753
SkinSen 0.96
Carcinogencity 0.481
EI 0.067
Respiratory 0.919
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.64156
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