(6,11-Dihydro-5H-dibenzo[b,e]azepin-6-yl)methanamine fumarate

Introduction

CAS No. :	127785-96-0	MDL No. :	MFCD11865145
Formula :	C19H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUQYGXGUFNMQGL-WLHGVMLRSA-N
M.W :	340.37	Pubchem ID :	11537409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.16
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	98.11
TPSA :	112.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	3.71 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	7.14 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00156 mg/ml ; 0.00000458 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P301+P312-P304+P340-P312-P330-P501	UN#:	N/A
Hazard Statements:	H302-H332	Packing Group:	N/A
GHS Pictogram:

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