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

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Chemoinformaics analysis of Salviadienol


Physiochemical Properties
Molecular Weight 153.225 nRot 2
Heavy Atom Molecular Weight 138.105 nRig 9
Exact Molecular Weight 153.115 nRing 2
Solubility: LogS -0.842 nHRing 2
Solubility: LogP 0.885 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 1
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 26.9339
nHD 0 BPOL 18.4941
Medicinal Chemistry Properties
QED 0.549
Synth 3.384
Natural Product Likeliness 1.139
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.006
HIA 0.008
CACO-2 -4.336
Distribution
MDCK 0.0000123
BBB 0.951
PPB 0.189853
VDSS 0.864
Metabolism
FU 0.818387
CYP1A2-inh 0.044
CYP1A2-sub 0.148
CYP2c19-inh 0.023
CYP2c19-sub 0.834
CYP2c9-inh 0.003
CYP2c9-sub 0.069
CYP2d6-inh 0.249
CYP2d6-sub 0.867
CYP3a4-inh 0.002
CYP3a4-sub 0.332
Excretion
CL 8.765
T12 0.682
Toxicity
hERG 0.006
Ames 0.037
ROA 0.958
SkinSen 0.121
Carcinogencity 0.959
EI 0.35
Respiratory 0.949
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.928225
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