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

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Chemoinformaics analysis of NSC606979


Physiochemical Properties
Molecular Weight 584.527 nRot 8
Heavy Atom Molecular Weight 552.271 nRig 25
Exact Molecular Weight 584.174 nRing 4
Solubility: LogS -0.85 nHRing 2
Solubility: LogP -0.686 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 15 No. of Arom Bond 6
nHA 15 APOL 76.7874
nHD 8 BPOL 42.5186
Medicinal Chemistry Properties
QED 0.089
Synth 5.083
Natural Product Likeliness 2.118
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.931
HIA 0.991
CACO-2 -6.452
Distribution
MDCK 0.000191344
BBB 0.722
PPB 0.469701
VDSS 0.345
Metabolism
FU 0.432504
CYP1A2-inh 0.012
CYP1A2-sub 0.029
CYP2c19-inh 0.009
CYP2c19-sub 0.065
CYP2c9-inh 0.001
CYP2c9-sub 0.456
CYP2d6-inh 0.003
CYP2d6-sub 0.139
CYP3a4-inh 0.021
CYP3a4-sub 0.062
Excretion
CL 1.459
T12 0.734
Toxicity
hERG 0.023
Ames 0.187
ROA 0.33
SkinSen 0.02
Carcinogencity 0.416
EI 0.005
Respiratory 0.198
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.745448
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