N-(6-Benzoyl-1H-benzo[d]imidazol-2-yl)-2-(1-(thieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl)thiazole-4-c

Introduction

CAS No. :	913822-46-5	MDL No. :	MFCD18206785
Formula :	C29H23N7O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNZVBFMXWNWVKG-UHFFFAOYSA-N
M.W :	565.67	Pubchem ID :	23661638
Synonyms :		Chemical Name :	N-(6-Benzoyl-1H-benzo[d]imidazol-2-yl)-2-(1-(thieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl)thiazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	29
Fraction Csp3 :	0.17
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	160.76
TPSA :	173.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	5.48
Log Po/w (WLOGP) :	5.32
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	6.26
Consensus Log Po/w :	4.58

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.87
Solubility :	0.0000756 mg/ml ; 0.000000134 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.88
Solubility :	0.000000753 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.74
Solubility :	0.000000102 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.46

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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