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

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Chemoinformaics analysis of CARPESTEROL


Physiochemical Properties
Molecular Weight 562.835 nRot 8
Heavy Atom Molecular Weight 508.403 nRig 28
Exact Molecular Weight 562.402 nRing 5
Solubility: LogS -6.116 nHRing 0
Solubility: LogP 6.97 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 95 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 101.005
nHD 1 BPOL 57.6452
Medicinal Chemistry Properties
QED 0.255
Synth 5.065
Natural Product Likeliness 2.141
NR-PPAR-gamma 0.422
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.01
HIA 0.004
CACO-2 -4.931
Distribution
MDCK 0.0000175
BBB 0.055
PPB 0.9678
VDSS 1.935
Metabolism
FU 0.0135869
CYP1A2-inh 0.03
CYP1A2-sub 0.333
CYP2c19-inh 0.298
CYP2c19-sub 0.891
CYP2c9-inh 0.177
CYP2c9-sub 0.782
CYP2d6-inh 0.012
CYP2d6-sub 0.107
CYP3a4-inh 0.678
CYP3a4-sub 0.84
Excretion
CL 7.377
T12 0.055
Toxicity
hERG 0.151
Ames 0.01
ROA 0.284
SkinSen 0.661
Carcinogencity 0.028
EI 0.256
Respiratory 0.916
NR-Aromatase 0.148
Antiviral Prediction
Antiviral Yes
Prediction 0.756851
OSADHI

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

Our Other Tools

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