Triphenylmethanamine

Introduction

CAS No. :	5824-40-8	MDL No. :	MFCD00008047
Formula :	C19H17N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BZVJOYBTLHNRDW-UHFFFAOYSA-N
M.W :	259.35	Pubchem ID :	138598
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.97
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	4.33
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	3.77

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0143 mg/ml ; 0.000055 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.96
Solubility :	0.0286 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.12
Solubility :	0.0000195 mg/ml ; 0.0000000752 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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