2-(Tritylthio)ethanamine

Introduction

CAS No. :	1095-85-8	MDL No. :	MFCD00822629
Formula :	C21H21NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZOWICPSVWHCTC-UHFFFAOYSA-N
M.W :	319.46	Pubchem ID :	262764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.18
TPSA :	51.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	4.78
Log Po/w (SILICOS-IT) :	5.0
Consensus Log Po/w :	4.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.91
Solubility :	0.00395 mg/ml ; 0.0000124 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00124 mg/ml ; 0.00000387 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.02
Solubility :	0.00000305 mg/ml ; 0.0000000096 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

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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