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

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Chemoinformaics analysis of syriacusin-c


Physiochemical Properties
Molecular Weight 509.64 nRot 0
Heavy Atom Molecular Weight 466.296 nRig 32
Exact Molecular Weight 509.299 nRing 7
Solubility: LogS -2.731 nHRing 3
Solubility: LogP 0.948 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 3
No. of Carbon atom 27 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 9 APOL 81.2781
nHD 7 BPOL 46.5839
Medicinal Chemistry Properties
QED 0.228
Synth 7.06
Natural Product Likeliness 2.71
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.033
Pgp-sub 0.15
HIA 0.972
CACO-2 -5.666
Distribution
MDCK 0.0000272
BBB 0.718
PPB 0.707864
VDSS 0.714
Metabolism
FU 0.203619
CYP1A2-inh 0.001
CYP1A2-sub 0.155
CYP2c19-inh 0.003
CYP2c19-sub 0.554
CYP2c9-inh 0.016
CYP2c9-sub 0.068
CYP2d6-inh 0.006
CYP2d6-sub 0.376
CYP3a4-inh 0.024
CYP3a4-sub 0.121
Excretion
CL 2.793
T12 0.024
Toxicity
hERG 0.113
Ames 0.1
ROA 0.995
SkinSen 0.146
Carcinogencity 0.199
EI 0.007
Respiratory 0.963
NR-Aromatase 0.903
Antiviral Prediction
Antiviral Yes
Prediction 0.720667
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