Adamantan-1-ylmethanamine

Introduction

CAS No. :	17768-41-1	MDL No. :	MFCD00074750
Formula :	C11H19N	Boiling Point :	No data available
Linear Structure Formula :	C10H15CH2NH2	InChI Key :	XSOHXMFFSKTSIT-UHFFFAOYSA-N
M.W :	165.28	Pubchem ID :	86625
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.1
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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.1 mg/ml ; 0.00663 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.705 mg/ml ; 0.00426 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.72 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

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