(4-(Aminomethyl)phenyl)(phenyl)methanone hydrochloride

Introduction

CAS No. :	24095-40-7	MDL No. :	MFCD06245504
Formula :	C14H14ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCBRWBLKNAXUAM-UHFFFAOYSA-N
M.W :	247.72	Pubchem ID :	2760962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.95
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0803 mg/ml ; 0.000324 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0979 mg/ml ; 0.000395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00301 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

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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