4-(4-Fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2-amine

Introduction

CAS No. :	199864-87-4	MDL No. :	MFCD20270616
Formula :	C17H16FN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	281.33	Pubchem ID :	-
Synonyms :	MT500	Chemical Name :	4-(4-Fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2-amine

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.92
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	4.57
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	4.18
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00784 mg/ml ; 0.0000279 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00425 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.0000731 mg/ml ; 0.00000026 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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