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

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Chemoinformaics analysis of AGAROSPIROL


Physiochemical Properties
Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -3.466 nHRing 0
Solubility: LogP 4.107 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.667
Synth 4.574
Natural Product Likeliness 2.815
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0
HIA 0.004
CACO-2 -4.358
Distribution
MDCK 0.0000148
BBB 0.707
PPB 0.958237
VDSS 1.503
Metabolism
FU 0.0394967
CYP1A2-inh 0.091
CYP1A2-sub 0.597
CYP2c19-inh 0.176
CYP2c19-sub 0.933
CYP2c9-inh 0.223
CYP2c9-sub 0.774
CYP2d6-inh 0.016
CYP2d6-sub 0.581
CYP3a4-inh 0.14
CYP3a4-sub 0.206
Excretion
CL 9.05
T12 0.156
Toxicity
hERG 0.014
Ames 0.005
ROA 0.041
SkinSen 0.186
Carcinogencity 0.119
EI 0.683
Respiratory 0.285
NR-Aromatase 0.072
Antiviral Prediction
Antiviral Yes
Prediction 0.91678
OSADHI

A database of all the medicinal plants having PAN India presence.
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