1,2,3,4-Tetrahydronaphthalen-1-amine

Introduction

CAS No. :	2217-40-5	MDL No. :	MFCD00001740
Formula :	C10H13N	Boiling Point :	-
Linear Structure Formula :	C(CH)4C(CH2)3CHNH2	InChI Key :	JRZGPXSSNPTNMA-UHFFFAOYSA-N
M.W :	147.22	Pubchem ID :	18066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.58
TPSA :	26.02 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	0.847 mg/ml ; 0.00575 mol/l
Class :	Soluble
Log S (Ali) :	-1.88
Solubility :	1.93 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.187 mg/ml ; 0.00127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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