5-Hexylcyclopenta-1,3-diene-1,2-diamine

Introduction

CAS No. :	1956318-01-6	MDL No. :	MFCD30180250
Formula :	C11H20N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	POGYTLZRZMWXMO-UHFFFAOYSA-N
M.W :	180.29	Pubchem ID :	121225752
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.34
TPSA :	52.04 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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.731 mg/ml ; 0.00406 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0509 mg/ml ; 0.000282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.06 mg/ml ; 0.00586 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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