4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-propylthieno[2,3-d]pyrimidine

Introduction

CAS No. :	1271738-62-5	MDL No. :	MFCD22575021
Formula :	C18H25N5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SRQYLNYQAPCPIR-UHFFFAOYSA-N
M.W :	375.55	Pubchem ID :	54765302
Synonyms :	MI-2;Menin-MLL Inhibitor;MI-2 MLL inhibitor;Menin-MLL inhibitor 2	Chemical Name :	4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-propylthieno[2,3-d]pyrimidine

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.61
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.01
TPSA :	98.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.94
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	4.82
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0115 mg/ml ; 0.0000306 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.47
Solubility :	0.00126 mg/ml ; 0.00000337 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00209 mg/ml ; 0.00000556 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.79

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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