3-Fluoro-4-(4-methylpiperazin-1-yl)aniline

Introduction

CAS No. :	221198-99-8	MDL No. :	MFCD05663793
Formula :	C11H16FN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GOPUCAPKOUZKPS-UHFFFAOYSA-N
M.W :	209.26	Pubchem ID :	2783055
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.06
TPSA :	32.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.4 mg/ml ; 0.0067 mol/l
Class :	Soluble
Log S (Ali) :	-1.56
Solubility :	5.74 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.673 mg/ml ; 0.00321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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