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

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Chemoinformaics analysis of Densiflorol A


Physiochemical Properties
Molecular Weight 272.3 nRot 4
Heavy Atom Molecular Weight 256.172 nRig 16
Exact Molecular Weight 272.105 nRing 3
Solubility: LogS -4.378 nHRing 1
Solubility: LogP 3.465 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 40.5967
nHD 1 BPOL 21.2593
Medicinal Chemistry Properties
QED 0.929
Synth 2.046
Natural Product Likeliness 0.594
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.734
Pgp-sub 0.005
HIA 0.003
CACO-2 -5.012
Distribution
MDCK 0.000021
BBB 0.139
PPB 0.982322
VDSS 1.997
Metabolism
FU 0.0188745
CYP1A2-inh 0.994
CYP1A2-sub 0.533
CYP2c19-inh 0.983
CYP2c19-sub 0.222
CYP2c9-inh 0.848
CYP2c9-sub 0.948
CYP2d6-inh 0.99
CYP2d6-sub 0.932
CYP3a4-inh 0.977
CYP3a4-sub 0.235
Excretion
CL 15.554
T12 0.588
Toxicity
hERG 0.26
Ames 0.028
ROA 0.012
SkinSen 0.948
Carcinogencity 0.867
EI 0.774
Respiratory 0.453
NR-Aromatase 0.044
Antiviral Prediction
Antiviral No
Prediction 0.670464
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