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

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Chemoinformaics analysis of mallotophilippen B


Physiochemical Properties
Molecular Weight 470.518 nRot 6
Heavy Atom Molecular Weight 440.278 nRig 19
Exact Molecular Weight 470.194 nRing 3
Solubility: LogS -3.536 nHRing 1
Solubility: LogP 5.655 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 69.8398
nHD 5 BPOL 33.5682
Medicinal Chemistry Properties
QED 0.381
Synth 3.895
Natural Product Likeliness 2.14
NR-PPAR-gamma 0.418
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.44
Pgp-sub 0.004
HIA 0.343
CACO-2 -5.272
Distribution
MDCK 0.0000186
BBB 0.002
PPB 1.01147
VDSS 0.283
Metabolism
FU 0.0100071
CYP1A2-inh 0.184
CYP1A2-sub 0.831
CYP2c19-inh 0.107
CYP2c19-sub 0.085
CYP2c9-inh 0.715
CYP2c9-sub 0.708
CYP2d6-inh 0.215
CYP2d6-sub 0.168
CYP3a4-inh 0.175
CYP3a4-sub 0.361
Excretion
CL 2.069
T12 0.161
Toxicity
hERG 0.005
Ames 0.027
ROA 0.048
SkinSen 0.949
Carcinogencity 0.198
EI 0.842
Respiratory 0.15
NR-Aromatase 0.872
Antiviral Prediction
Antiviral Yes
Prediction 0.864855
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