2-(4-(2-(1-Isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-

Introduction

CAS No. :	1282512-48-4	MDL No. :	MFCD28167893
Formula :	C24H28N8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BEUQXVWXFDOSAQ-UHFFFAOYSA-N
M.W :	460.53	Pubchem ID :	51001932
Synonyms :	GDC-0032;RG-7604;GDC0032, GDC0032, GDC 0032, RG7604, RG7604, RG 7604, Taselisib;​Taselisib	Chemical Name :	2-(4-(2-(1-Isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)-1H-pyrazol-1-yl)-2-methylpropanamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	127.86
TPSA :	118.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0502 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0552 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.00186 mg/ml ; 0.00000405 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.17

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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