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

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Chemoinformaics analysis of  Specnuezhenide


Physiochemical Properties
Molecular Weight 686.66 nRot 12
Heavy Atom Molecular Weight 644.324 nRig 27
Exact Molecular Weight 686.242 nRing 4
Solubility: LogS -1.294 nHRing 3
Solubility: LogP -0.487 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 90 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 48 No. of Aromatic Carbocycles 1
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 17 No. of Arom Bond 6
nHA 17 APOL 93.4093
nHD 8 BPOL 56.0227
Medicinal Chemistry Properties
QED 0.083
Synth 5.235
Natural Product Likeliness 1.765
NR-PPAR-gamma 0.061
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.991
HIA 0.99
CACO-2 -6.157
Distribution
MDCK 0.000173523
BBB 0.376
PPB 0.443489
VDSS 0.369
Metabolism
FU 0.362605
CYP1A2-inh 0.001
CYP1A2-sub 0.035
CYP2c19-inh 0.012
CYP2c19-sub 0.11
CYP2c9-inh 0
CYP2c9-sub 0.122
CYP2d6-inh 0.003
CYP2d6-sub 0.088
CYP3a4-inh 0.031
CYP3a4-sub 0.039
Excretion
CL 1.206
T12 0.369
Toxicity
hERG 0.004
Ames 0.463
ROA 0.08
SkinSen 0.012
Carcinogencity 0.938
EI 0.005
Respiratory 0.127
NR-Aromatase 0.062
Antiviral Prediction
Antiviral Yes
Prediction 0.599122
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