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

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Chemoinformaics analysis of Salviadelphin


Physiochemical Properties
Molecular Weight 961.764 nRot 16
Heavy Atom Molecular Weight 920.436 nRig 41
Exact Molecular Weight 961.188 nRing 6
Solubility: LogS -2.945 nHRing 3
Solubility: LogP 0.802 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 109 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 68 No. of Aromatic Carbocycles 3
nHetero 26 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 26 No. of Arom Bond 23
nHA 23 APOL 118.331
nHD 13 BPOL 59.3595
Medicinal Chemistry Properties
QED 0.016
Synth 5.771
Natural Product Likeliness 1.555
NR-PPAR-gamma 0.825
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.99
HIA 0.958
CACO-2 -7.081
Distribution
MDCK 0.0000391
BBB 0.024
PPB 0.825021
VDSS 0.592
Metabolism
FU 0.269962
CYP1A2-inh 0.02
CYP1A2-sub 0.001
CYP2c19-inh 0.012
CYP2c19-sub 0.026
CYP2c9-inh 0.003
CYP2c9-sub 0.105
CYP2d6-inh 0.001
CYP2d6-sub 0.073
CYP3a4-inh 0.021
CYP3a4-sub 0
Excretion
CL 3.222
T12 0.977
Toxicity
hERG 0.063
Ames 0.554
ROA 0.013
SkinSen 0.831
Carcinogencity 0.178
EI 0.034
Respiratory 0.013
NR-Aromatase 0.127
Antiviral Prediction
Antiviral Yes
Prediction 0.706945
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