Chemoinformaics analysis of LANOST-8-EN-3-BETA-OL


Molecular Weight 470.782 nRot 6
Heavy Atom Molecular Weight 416.35 nRig 21
Exact Molecular Weight 470.412 nRing 4
Solubility: LogS -6.988 nHRing 0
Solubility: LogP 8.101 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 88 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 91.0508
nHD 0 BPOL 56.7772
QED 0.286
Synth 4.486
Natural Product Likeliness 2.921
NR-PPAR-gamma 0.356
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.882
Pgp-sub 0
HIA 0.007
CACO-2 -4.828
MDCK 0.00000883
BBB 0.127
PPB 0.966543
VDSS 2.588
FU 0.0131181
CYP1A2-inh 0.025
CYP1A2-sub 0.415
CYP2c19-inh 0.084
CYP2c19-sub 0.979
CYP2c9-inh 0.084
CYP2c9-sub 0.818
CYP2d6-inh 0.01
CYP2d6-sub 0.144
CYP3a4-inh 0.293
CYP3a4-sub 0.727
CL 5.932
T12 0.007
hERG 0.008
Ames 0.013
ROA 0.015
SkinSen 0.07
Carcinogencity 0.013
EI 0.119
Respiratory 0.747
NR-Aromatase 0.399
Antiviral No
Prediction 0.73472