N-(4-Isopropoxyphenyl)-4-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-yl)piperazine-1-carbox

Introduction

CAS No. :	387867-13-2	MDL No. :	MFCD09954147
Formula :	C31H42N6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXXQOJXBIDBUAC-UHFFFAOYSA-N
M.W :	562.70	Pubchem ID :	3038522
Synonyms :	MLN518;CT53518;MLN0518, MLN 518, MLN-518, MLN518, NSC726292, NSC 726292, NSC-726292, CT53518, CT-53518, CT 53518, D06005, D-06005, D 06005, Tandutinib;NSC726292	Chemical Name :	N-(4-Isopropoxyphenyl)-4-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-yl)piperazine-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.52
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	172.65
TPSA :	92.29 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.42
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.73
Solubility :	0.00105 mg/ml ; 0.00000186 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.27
Solubility :	0.0003 mg/ml ; 0.000000533 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.74
Solubility :	0.0000101 mg/ml ; 0.000000018 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.2

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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