N1-(tert-Butyl)benzene-1,2-diamine

Introduction

CAS No. :	28458-68-6	MDL No. :	MFCD10695240
Formula :	C10H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOEDDZLJZIHCHG-UHFFFAOYSA-N
M.W :	164.25	Pubchem ID :	10583161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.61
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.533 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.373 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.084 mg/ml ; 0.000512 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

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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