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

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Chemoinformaics analysis of Saracocine


Physiochemical Properties
Molecular Weight 400.651 nRot 3
Heavy Atom Molecular Weight 356.299 nRig 21
Exact Molecular Weight 400.345 nRing 4
Solubility: LogS -3.928 nHRing 0
Solubility: LogP 4.707 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 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 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 75.7609
nHD 0 BPOL 48.4291
Medicinal Chemistry Properties
QED 0.595
Synth 4.499
Natural Product Likeliness 2.052
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.771
HIA 0.006
CACO-2 -4.65
Distribution
MDCK 0.0000103
BBB 0.456
PPB 0.752874
VDSS 0.951
Metabolism
FU 0.194325
CYP1A2-inh 0.042
CYP1A2-sub 0.269
CYP2c19-inh 0.075
CYP2c19-sub 0.969
CYP2c9-inh 0.055
CYP2c9-sub 0.068
CYP2d6-inh 0.8
CYP2d6-sub 0.894
CYP3a4-inh 0.793
CYP3a4-sub 0.913
Excretion
CL 6.94
T12 0.071
Toxicity
hERG 0.632
Ames 0.026
ROA 0.896
SkinSen 0.94
Carcinogencity 0.726
EI 0.025
Respiratory 0.972
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.628143
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