Chemoinformaics analysis of 3-Dehydroteasterone


Molecular Weight 446.672 nRot 5
Heavy Atom Molecular Weight 400.304 nRig 13
Exact Molecular Weight 446.34 nRing 4
Solubility: LogS -1.807 nHRing 0
Solubility: LogP 1.882 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 80.6405
nHD 2 BPOL 47.8835
QED 0.802
Synth 3.296
Natural Product Likeliness -0.293
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.954
HIA 0.167
CACO-2 -4.74
MDCK 0.0000221
BBB 0.425
PPB 0.498863
VDSS 1.943
FU 0.459767
CYP1A2-inh 0.445
CYP1A2-sub 0.577
CYP2c19-inh 0.173
CYP2c19-sub 0.102
CYP2c9-inh 0.03
CYP2c9-sub 0.133
CYP2d6-inh 0.939
CYP2d6-sub 0.73
CYP3a4-inh 0.018
CYP3a4-sub 0.334
CL 9.211
T12 0.551
hERG 0.08
Ames 0.019
ROA 0.107
SkinSen 0.193
Carcinogencity 0.034
EI 0.479
Respiratory 0.974
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.713179