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

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Chemoinformaics analysis of Sylvatine


Physiochemical Properties
Molecular Weight 383.532 nRot 12
Heavy Atom Molecular Weight 350.268 nRig 14
Exact Molecular Weight 383.246 nRing 2
Solubility: LogS -5.176 nHRing 1
Solubility: LogP 5.872 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 65.5902
nHD 1 BPOL 38.0158
Medicinal Chemistry Properties
QED 0.219
Synth 2.661
Natural Product Likeliness 0.74
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.992
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.814
Distribution
MDCK 0.0000253
BBB 0.135
PPB 0.998457
VDSS 0.908
Metabolism
FU 0.0110162
CYP1A2-inh 0.884
CYP1A2-sub 0.154
CYP2c19-inh 0.947
CYP2c19-sub 0.3
CYP2c9-inh 0.874
CYP2c9-sub 0.939
CYP2d6-inh 0.952
CYP2d6-sub 0.709
CYP3a4-inh 0.948
CYP3a4-sub 0.14
Excretion
CL 8.397
T12 0.283
Toxicity
hERG 0.447
Ames 0.014
ROA 0.005
SkinSen 0.949
Carcinogencity 0.401
EI 0.131
Respiratory 0.948
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.711714
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