5-(3-Bromophenyl)-7-(6-morpholinopyridin-3-yl)pyrido[2,3-d]pyrimidin-4-amine dihydrochloride

Introduction

CAS No. :	1188890-28-9	MDL No. :	MFCD03452809
Formula :	C22H21BrCl2N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOXNYFKPOPJIOT-UHFFFAOYSA-N
M.W :	536.25	Pubchem ID :	16760265
Synonyms :	ABT 702 dihydrochloride	Chemical Name :	5-(3-Bromophenyl)-7-(6-morpholinopyridin-3-yl)pyrido[2,3-d]pyrimidin-4-amine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	137.76
TPSA :	90.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.05
Log Po/w (WLOGP) :	5.17
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.66
Solubility :	0.000118 mg/ml ; 0.00000022 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.68
Solubility :	0.000111 mg/ml ; 0.000000208 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.16
Solubility :	0.00000373 mg/ml ; 0.000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.41

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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