1606-67-3 Pyren-1-amine

Introduction

CAS No. :	1606-67-3	MDL No. :	MFCD00004140
Formula :	C16H11N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YZVWKHVRBDQPMQ-UHFFFAOYSA-N
M.W :	217.27	Pubchem ID :	15352
Synonyms :		Chemical Name :	Pyren-1-amine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.55
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	4.31
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.6
Solubility :	0.00547 mg/ml ; 0.0000252 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.57
Solubility :	0.00585 mg/ml ; 0.0000269 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.000128 mg/ml ; 0.000000587 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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