2-(Aminomethyl)-2,3-dihydro-1H-inden-2-amine

Introduction

CAS No. :	144800-63-5	MDL No. :	MFCD12067406
Formula :	C10H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRKKQBDPZGKJCC-UHFFFAOYSA-N
M.W :	162.23	Pubchem ID :	14989942
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.33
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	8.35 mg/ml ; 0.0515 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	21.8 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.208 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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