(1R,2R)-2-(Benzyloxy)cyclohexanamine

Introduction

CAS No. :	216394-06-8	MDL No. :	MFCD01075752
Formula :	C13H19NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTHNRYLIXJZHRZ-CHWSQXEVSA-N
M.W :	205.30	Pubchem ID :	11863651
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.93
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.725 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.948 mg/ml ; 0.00462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0827 mg/ml ; 0.000403 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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