7-Chloro-2-(3-(9-(pyridin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl)isoindolin-1-one

Introduction

CAS No. :	913064-47-8	MDL No. :	MFCD27665467
Formula :	C29H29ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARYQHSWJGHCGJS-UHFFFAOYSA-N
M.W :	501.02	Pubchem ID :	11848206
Synonyms :		Chemical Name :	7-Chloro-2-(3-(9-(pyridin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl)isoindolin-1-one

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.34
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	152.17
TPSA :	56.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	3.93
Log Po/w (SILICOS-IT) :	4.45
Consensus Log Po/w :	4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.85
Solubility :	0.000708 mg/ml ; 0.00000141 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.35
Solubility :	0.00224 mg/ml ; 0.00000446 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.38
Solubility :	0.0000021 mg/ml ; 0.0000000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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