tert-Butyl 4-(3-aminophenyl)-5,6-dihydropyridine-1(2H)-carboxylate

Introduction

CAS No. :	387827-18-1	MDL No. :	MFCD24465705
Formula :	C16H22N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HPSJZYBXANBFJH-UHFFFAOYSA-N
M.W :	274.36	Pubchem ID :	22049056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.8
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.309 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.216 mg/ml ; 0.000786 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.106 mg/ml ; 0.000386 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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