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

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Chemoinformaics analysis of BRASSICASTEROL


Physiochemical Properties
Molecular Weight 398.675 nRot 4
Heavy Atom Molecular Weight 352.307 nRig 21
Exact Molecular Weight 398.355 nRing 4
Solubility: LogS -6.921 nHRing 0
Solubility: LogP 7.07 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 78.2345
nHD 1 BPOL 46.1475
Medicinal Chemistry Properties
QED 0.489
Synth 4.483
Natural Product Likeliness 2.839
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.107
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.657
Distribution
MDCK 0.0000088
BBB 0.667
PPB 0.987149
VDSS 2.175
Metabolism
FU 0.0183763
CYP1A2-inh 0.052
CYP1A2-sub 0.594
CYP2c19-inh 0.063
CYP2c19-sub 0.957
CYP2c9-inh 0.109
CYP2c9-sub 0.13
CYP2d6-inh 0.025
CYP2d6-sub 0.56
CYP3a4-inh 0.32
CYP3a4-sub 0.849
Excretion
CL 17.367
T12 0.015
Toxicity
hERG 0.007
Ames 0.033
ROA 0.069
SkinSen 0.027
Carcinogencity 0.064
EI 0.011
Respiratory 0.148
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.687375
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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