40444-36-8 9-Ethyl-9H-carbazol-2-amine

Introduction

CAS No. :	40444-36-8	MDL No. :	MFCD00004964
Formula :	C14H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VMZXVUUFTRMSRG-UHFFFAOYSA-N
M.W :	210.27	Pubchem ID :	11031104
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.92
TPSA :	30.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0175 mg/ml ; 0.0000833 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.0147 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00562 mg/ml ; 0.0000267 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P301+P310-P308+P313	UN#:	2811
Hazard Statements:	H301-H350	Packing Group:	Ⅲ
GHS Pictogram:

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