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

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Chemoinformaics analysis of Salviol


Physiochemical Properties
Molecular Weight 302.458 nRot 1
Heavy Atom Molecular Weight 272.218 nRig 16
Exact Molecular Weight 302.225 nRing 3
Solubility: LogS -4.752 nHRing 0
Solubility: LogP 4.984 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 55.0078
nHD 2 BPOL 30.0962
Medicinal Chemistry Properties
QED 0.801
Synth 3.808
Natural Product Likeliness 2.435
NR-PPAR-gamma 0.285
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.953
Pgp-sub 0.99
HIA 0.005
CACO-2 -4.831
Distribution
MDCK 0.0000213
BBB 0.451
PPB 0.966191
VDSS 2.322
Metabolism
FU 0.0410309
CYP1A2-inh 0.277
CYP1A2-sub 0.791
CYP2c19-inh 0.347
CYP2c19-sub 0.879
CYP2c9-inh 0.288
CYP2c9-sub 0.861
CYP2d6-inh 0.53
CYP2d6-sub 0.682
CYP3a4-inh 0.478
CYP3a4-sub 0.473
Excretion
CL 13.958
T12 0.124
Toxicity
hERG 0.035
Ames 0.024
ROA 0.347
SkinSen 0.791
Carcinogencity 0.272
EI 0.756
Respiratory 0.936
NR-Aromatase 0.734
Antiviral Prediction
Antiviral No
Prediction 0.787495
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