Chemoinformaics analysis of 6beta-Hydroxystigmast-4-en-3-one


Molecular Weight 428.701 nRot 6
Heavy Atom Molecular Weight 380.317 nRig 1
Exact Molecular Weight 428.365 nRing 4
Solubility: LogS -3.716 nHRing 0
Solubility: LogP 4.35 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 82.0401
nHD 1 BPOL 49.0219
QED 0.38
Synth 2.452
Natural Product Likeliness 0.812
NR-PPAR-gamma 0.51
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.523
Pgp-sub 0.737
HIA 0.011
CACO-2 -4.718
MDCK 0.0000364
BBB 0.457
PPB 0.944773
VDSS 0.731
FU 0.0356345
CYP1A2-inh 0.604
CYP1A2-sub 0.165
CYP2c19-inh 0.319
CYP2c19-sub 0.064
CYP2c9-inh 0.339
CYP2c9-sub 0.822
CYP2d6-inh 0.009
CYP2d6-sub 0.064
CYP3a4-inh 0.293
CYP3a4-sub 0.085
CL 9.205
T12 0.786
hERG 0.15
Ames 0.038
ROA 0.021
SkinSen 0.868
Carcinogencity 0.133
EI 0.115
Respiratory 0.167
NR-Aromatase 0.217
Antiviral No
Prediction 0.685598