Chemoinformaics analysis of DIHYDROAPLOTAXENE


Molecular Weight 234.427 nRot 12
Heavy Atom Molecular Weight 204.187 nRig 3
Exact Molecular Weight 234.235 nRing 0
Solubility: LogS -6.725 nHRing 0
Solubility: LogP 7.393 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 0 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 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 48.3938
nHD 0 BPOL 30.0962
QED 0.278
Synth 2.495
Natural Product Likeliness 1.323
NR-PPAR-gamma 0.452
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.575
MDCK 0.0000136
BBB 0.313
PPB 0.991215
VDSS 2.483
FU 0.0170896
CYP1A2-inh 0.936
CYP1A2-sub 0.181
CYP2c19-inh 0.612
CYP2c19-sub 0.064
CYP2c9-inh 0.517
CYP2c9-sub 0.938
CYP2d6-inh 0.315
CYP2d6-sub 0.841
CYP3a4-inh 0.722
CYP3a4-sub 0.066
CL 6.419
T12 0.136
hERG 0.018
Ames 0.031
ROA 0.008
SkinSen 0.977
Carcinogencity 0.115
EI 0.983
Respiratory 0.157
NR-Aromatase 0.058
Antiviral Yes
Prediction 0.700449