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

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Chemoinformaics analysis of Fluorene-9-14C


Physiochemical Properties
Molecular Weight 168.215 nRot 0
Heavy Atom Molecular Weight 158.135 nRig 15
Exact Molecular Weight 168.081 nRing 3
Solubility: LogS -4.996 nHRing 0
Solubility: LogP 4.04 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 2
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 0 APOL 28.3779
nHD 0 BPOL 10.0321
Medicinal Chemistry Properties
QED 0.483
Synth 3.331
Natural Product Likeliness -0.101
NR-PPAR-gamma 0.608
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.022
Pgp-sub 0.026
HIA 0.003
CACO-2 -4.458
Distribution
MDCK 0.0000292
BBB 0.713
PPB 0.968787
VDSS 1.177
Metabolism
FU 0.0241944
CYP1A2-inh 0.887
CYP1A2-sub 0.56
CYP2c19-inh 0.782
CYP2c19-sub 0.09
CYP2c9-inh 0.492
CYP2c9-sub 0.684
CYP2d6-inh 0.099
CYP2d6-sub 0.878
CYP3a4-inh 0.166
CYP3a4-sub 0.44
Excretion
CL 9.716
T12 0.176
Toxicity
hERG 0.045
Ames 0.721
ROA 0.052
SkinSen 0.169
Carcinogencity 0.768
EI 0.988
Respiratory 0.037
NR-Aromatase 0.034
Antiviral Prediction
Antiviral No
Prediction 0.636082
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A database of all the medicinal plants having PAN India presence.
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