AZD7687

Introduction

CAS No. :	1166827-44-6	MDL No. :	MFCD23098776
Formula :	C21H25N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXFNPRHZMOGREC-UHFFFAOYSA-N
M.W :	367.44	Pubchem ID :	42636350
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.77
TPSA :	106.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	2.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.027 mg/ml ; 0.0000736 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.1
Solubility :	0.00291 mg/ml ; 0.00000792 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.47
Solubility :	0.00126 mg/ml ; 0.00000342 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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