FLLL32

Introduction

CAS No. :	1226895-15-3	MDL No. :	MFCD27976793
Formula :	C28H32O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQDROBVIYYEMDQ-WFYKWJGLSA-N
M.W :	464.55	Pubchem ID :	68019246
Synonyms :	JAK2 Inhibitor X

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	133.4
TPSA :	71.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.4
Log Po/w (XLOGP3) :	5.82
Log Po/w (WLOGP) :	5.32
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	6.49
Consensus Log Po/w :	4.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.99
Solubility :	0.000478 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.08
Solubility :	0.0000384 mg/ml ; 0.0000000826 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.02
Solubility :	0.0000446 mg/ml ; 0.0000000959 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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