[1,1'-Biphenyl]-3-ylmethanamine

Introduction

CAS No. :	177976-49-7	MDL No. :	MFCD00270124
Formula :	C13H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKHABRRJMGVELW-UHFFFAOYSA-N
M.W :	183.25	Pubchem ID :	2760368
Synonyms :		Chemical Name :	[1,1'-Biphenyl]-3-ylmethanamine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.55
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) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0719 mg/ml ; 0.000392 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.0977 mg/ml ; 0.000533 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00201 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3259
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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