(S)-1-(2-(Difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine

Introduction

CAS No. :	1227163-84-9	MDL No. :	MFCD25976574
Formula :	C24H16F3N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRXBCEQZNKUUIP-DEOSSOPVSA-N
M.W :	431.41	Pubchem ID :	46202416
Synonyms :	AZD3839 free base	Chemical Name :	(S)-1-(2-(Difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	116.68
TPSA :	77.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	5.07
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	5.89
Consensus Log Po/w :	4.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.83
Solubility :	0.00632 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.51
Solubility :	0.0133 mg/ml ; 0.0000309 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.82
Solubility :	0.0000000645 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.14

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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