3800-06-4|(2-Aminophenyl)(4-fluorophenyl)methanone

Introduction

CAS No. :	3800-06-4	MDL No. :	MFCD06658166
Formula :	C13H10FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFFXIQFESQNINT-UHFFFAOYSA-N
M.W :	215.22	Pubchem ID :	9837287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.68
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0398 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0229 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00349 mg/ml ; 0.0000162 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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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